David Vanderbilt

Q: What Schools Are Affiliated With David Vanderbilt

David Vanderbilt is affiliated with the following schools: University of California, Berkeley, Rutgers University, Swarthmore College, University of Florida, Princeton University, Massachusetts Institute of Technology, Harvard University

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David Vanderbilt

Physics

#1096

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#1732

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#491

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Physics

David Vanderbilt's Degrees

PhD Physics University of California, Berkeley
Bachelors Physics University of California, Berkeley

Why Is David Vanderbilt Influential?

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According to Wikipedia, David Vanderbilt is a professor of physics at Rutgers University researching condensed-matter physics since 1991, and named Board of Governors Professor of Physics in 2009. He received his B.A. from Swarthmore College in 1976 and his Ph.D. from MIT in 1981 studying under John D. Joannopoulos. He received the Aneesur Rahman Prize for Computational Physics in 2006. The Aneesur Rahman prize is the highest honor given by the American Physical Society for work in computational physics. In 2013 he was elected to the National Academy of Science.

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David Vanderbilt's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. (1990) (16475)
Maximally localized generalized Wannier functions for composite energy bands (1997) (2593)
Spontaneous polarization and piezoelectric constants of III-V nitrides (1997) (2497)
Theory of polarization of crystalline solids. (1993) (2487)
wannier90: A tool for obtaining maximally-localised Wannier functions (2007) (2263)
Maximally-localized Wannier Functions: Theory and Applications (2011) (1529)
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions (2014) (1403)
Maximally localized Wannier functions for entangled energy bands (2001) (1159)
Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. (1993) (981)
Reproducibility in density functional theory calculations of solids (2016) (976)
Pseudopotentials for high-throughput DFT calculations (2013) (893)
Electric polarization as a bulk quantity and its relation to surface charge. (1993) (774)
THERMAL CONTRACTION AND DISORDERING OF THE AL(110) SURFACE (1999) (736)
Giant LO-TO splittings in perovskite ferroelectrics. (1994) (603)
First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide (2002) (585)
Magnetoelectric polarizability and axion electrodynamics in crystalline insulators. (2008) (562)
Density-matrix electronic-structure method with linear system-size scaling. (1993) (544)
Monoclinic and triclinic phases in higher-order Devonshire theory (2000) (514)
Optimally smooth norm-conserving pseudopotentials. (1985) (509)
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory (2005) (492)
First-principles calculations of the energetics of stoichiometric TiO2 surfaces. (1994) (489)
Spontaneous formation of stress domains on crystal surfaces. (1988) (476)
First-principles investigation of ferroelectricity in perovskite compounds. (1994) (473)
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites (1999) (462)
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3. (1995) (448)
A Monte carlo simulated annealing approach to optimization over continuous variables (1984) (440)
Phonons and lattice dielectric properties of zirconia (2001) (399)
Wannier90 as a community code: new features and applications (2019) (365)
Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics. (1991) (333)
Enhancement of ferroelectricity at metal-oxide interfaces. (2008) (327)
Computing topological invariants without inversion symmetry (2011) (315)
Theory of Polarization: A Modern Approach (2007) (305)
Berry Phases in Electronic Structure Theory (2018) (305)
Extrinsic models for the dielectric response of CaCu3Ti4O12 (2003) (292)
Evidence for the Tunneling Site on Transition-Metal Oxides: TiO2(110). (1996) (289)
First-principles study of the structure and lattice dielectric response of CaCu 3 Ti 4 O 12 (2001) (280)
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation (2006) (262)
Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators (1997) (256)
First-principles approach to insulators in finite electric fields. (2002) (256)
Phase transitions in BaTiO3 from first principles. (1994) (248)
Ab initio study of BaTiO 3 and PbTiO 3 surfaces in external electric fields (2000) (247)
Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. (1992) (236)
Competing structural instabilities in cubic perovskites. (1994) (236)
Maximally-localized Wannier functions for disordered systems: application to amorphous silicon (1998) (232)
Elastic stress domains and the herringbone reconstruction on Au(111). (1992) (229)
Ab initio study of ferroelectric domain walls in PbTiO 3 (2001) (225)
Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles (2000) (214)
First-principles study of epitaxial strain in perovskites (2005) (211)
Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3. (1995) (204)
Orbital magnetization in periodic insulators. (2005) (204)
First-principles study of oxygen-vacancy pinning of domain walls in PbTiO 3 (2003) (202)
Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials (2016) (201)
Finite-temperature phase diagram of vicinal Si(100) surfaces. (1990) (197)
Berry-phase theory of proper piezoelectric response (1999) (197)
Wannier representation of Z 2 topological insulators (2010) (196)
Spectral and Fermi surface properties from Wannier interpolation (2007) (196)
Polarization-based calculation of the dielectric tensor of polar crystals (1997) (187)
Negative-curvature fullerene analog of C60. (1992) (186)
Ab-initio study of SrTiO3 surfaces (1998) (181)
Surface doping and stabilization of Si(111) with boron. (1989) (171)
Importance of second-order piezoelectric effects in zinc-blende semiconductors. (2006) (170)
Accurate calculation of polarization-related quantities in semiconductors (2000) (166)
Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method (1984) (162)
Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces (1999) (158)
Ab-initio study of BaTiO3 surfaces (1997) (152)
First-principles theory and calculation of flexoelectricity (2013) (149)
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals (2005) (149)
Stability of periodic domain structures in a two-dimensional dipolar model. (1995) (148)
Weyl semimetals from noncentrosymmetric topological insulators (2014) (146)
Structural and dielectric properties of crystalline and amorphous ZrO2 (2005) (144)
Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides (2016) (144)
Exponential decay properties of Wannier functions and related quantities. (2001) (140)
Wannier 90 as a community code : new features and applications (2019) (139)
Structures of small water clusters using gradient-corrected density functional theory (1993) (137)
Defects on TiO2 (110) surfaces. (1994) (136)
First-principles study of (BiScO 3 ) 1-x -(PbTiO 3 ) x piezoelectric alloys (2003) (136)
Molecular dynamics and ab initio total energy calculations. (1986) (135)
FIRST-PRINCIPLES INVESTIGATION OF 180 DOMAIN WALLS IN BATIO3 (1995) (134)
Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics. (2007) (134)
INTRINSIC PIEZOELECTRIC RESPONSE IN PEROVSKITE ALLOYS : PMN-PT VERSUS PZT (1999) (133)
Adatoms on Si(111) and Ge(111) surfaces. (1989) (130)
A ug 2 00 7 wannier 90 : A Tool for Obtaining Maximally-Localised Wannier Functions (2007) (129)
Absence of large compressive stress on Si(111). (1987) (129)
Ab initio studies on the structural and dynamical properties of ice. (1993) (129)
Half-Heusler semiconductors as piezoelectrics. (2011) (129)
Annealing of heavily arsenic-doped silicon: Electrical deactivation and a new defect complex. (1988) (128)
Structural and dielectric properties of amorphous ZrO2 and HfO2 (2006) (128)
Electric-field induced polarization paths in P b ( Z r 1 − x Ti x ) O 3 alloys (2001) (125)
Generalization of the density-matrix method to a nonorthogonal basis. (1994) (124)
Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots (2006) (120)
Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures (2007) (119)
Origins of stress on elemental and chemisorbed semiconductor surfaces. (1989) (117)
First-principles calculations of atomic and electronic structure of SrTiO 3 (001) and (011) surfaces (2008) (116)
Electric displacement as the fundamental variable in electronic-structure calculations (2008) (113)
First-principles theory of frozen-ion flexoelectricity (2011) (109)
Wannier center sheets in topological insulators (2013) (107)
Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study (2011) (106)
Theory of structural response to macroscopic electric fields in ferroelectric systems (2002) (104)
Ab initio studies on high pressure phases of ice. (1992) (104)
First principles study of improper ferroelectricity in TbMnO3. (2008) (103)
Compositional inversion symmetry breaking in ferroelectric perovskites (2000) (103)
Phase segregation and work-function variations on metal surfaces: spontaneous formation of periodic domain structures☆ (1992) (103)
Orbital magnetoelectric coupling in band insulators (2010) (97)
Non-hysteretic colossal magnetoelectricity in a collinear antiferromagnet (2014) (97)
Structural, electronic, and dielectric properties of ultrathin zirconia films on silicon (2005) (93)
Properties of a continuous-random-network model for amorphous systems (1998) (93)
Polarization enhancement in two- and three-component ferroelectric superlattices (2005) (91)
First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3 (2000) (91)
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020) (90)
PERIOD-DOUBLED STRUCTURE FOR THE 90 PARTIAL DISLOCATION IN SILICON (1997) (90)
Insulator/Chern-insulator transition in the Haldane model (2006) (90)
Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach (2000) (84)
Electromechanical behavior of BaTiO3 from first principles (1997) (83)
Theory of orbital magnetoelectric response (2010) (83)
Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles (2002) (83)
Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure (2003) (82)
First-principles based modelling of ferroelectrics (1997) (81)
First-principles study of the temperature-pressure phase diagram of BaTiO3. (2002) (81)
Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian (2008) (80)
Smooth gauge for topological insulators (2012) (79)
Fermi-surface calculation of the anomalous Hall conductivity (2007) (78)
Effective J=1/2 insulating state in Ruddlesden-Popper iridates: an LDA+DMFT study. (2013) (78)
Surfaces of axion insulators (2018) (76)
Hexagonal ABC semiconductors as ferroelectrics. (2012) (72)
Structure and oxidation kinetics of the Si(100)- SiO 2 interface (1998) (72)
First-principles study of polarization in Zn1-x Mgx O (2006) (71)
First-principles study of stability and vibrational properties of tetragonal PbTiO3. (1996) (70)
Dichroic f-sum rule and the orbital magnetization of crystals (2007) (67)
Chern insulators from heavy atoms on magnetic substrates. (2012) (64)
ELECTROSTATIC MODEL OF ATOMIC ORDERING IN COMPLEX PEROVSKITE ALLOYS (1998) (64)
Ab initio calculations of the atomic and electronic structure of CaTiO 3 (001) and (011) surfaces (2008) (61)
Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides (2016) (61)
Berry-phase theory of polar discontinuities at oxide-oxide interfaces (2009) (59)
Real-space approach to calculation of electric polarization and dielectric constants. (1994) (59)
Dynamics of Berry-phase polarization in time-dependent electric fields (2003) (56)
Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic IrTe 2 (2013) (56)
First-principles studies on structural properties of β-cristobalite (1993) (56)
Model for the energetics of Si and Ge (111) surfaces. (1987) (55)
Valence and conduction band offsets of a ZrO2/SiOxNy/n‐Si CMOS gate stack: A combined photoemission and inverse photoemission study (2004) (54)
Hyperferroelectrics: proper ferroelectrics with persistent polarization. (2013) (54)
Predicting polarization enhancement in multicomponent ferroelectric superlattices (2005) (53)
JARVIS: An Integrated Infrastructure for Data-driven Materials Design (2020) (53)
Structure and apparent topography of TiO 2 (110) surfaces (1997) (53)
Chern-Simons orbital magnetoelectric coupling in generic insulators (2010) (52)
Theory of defect states in glassyAs2Se3 (1981) (52)
Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe (2015) (51)
First-principles theory of structural phase transitions for perovskites: Competing instabilities (1997) (51)
Structure, Barriers, and Relaxation Mechanisms of Kinks in the 90 degrees Partial Dislocation in Silicon. (1996) (50)
First-principles study of crystalline silica. (1994) (50)
Si-compatible candidates for high-κ dielectrics with the Pbnm perovskite structure (2010) (50)
A first-principles pseudopotential investigation of ferroelectricity in barium titanate (1992) (49)
Atomistic simulations of the incipient ferroelectric KTaO3 (2004) (49)
Emergence of a Chern-insulating state from a semi-Dirac dispersion (2015) (49)
Composite Weyl nodes stabilized by screw symmetry with and without time-reversal invariance (2017) (49)
Anastrephin and epianastrephin, novel lactone components isolated from the sex pheromone blend of male caribbean and mexican fruit flies☆ (1983) (48)
Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films (2008) (47)
Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates. (2015) (47)
Successive Magnetic-Field-Induced Transitions and Colossal Magnetoelectric Effect in Ni_{3}TeO_{6}. (2015) (47)
Temperature Effects in the Band Structure of Topological Insulators. (2016) (47)
Electric polarization in a Chern insulator. (2008) (47)
Orthorhombic ABC semiconductors as antiferroelectrics. (2012) (46)
Low-Temperature Properties of Pb(Zr 1− x Ti x )O 3 Solid Solutions near the Morphotropic Phase Boundary (2002) (46)
Interfacial enhancement of ferroelectricity in CaTiO 3 /BaTiO 3 superlattices (2010) (46)
A converse approach to the calculation of NMR shielding tensors (2007) (45)
Anharmonic elastic and phonon properties of Si. (1989) (45)
Maximally localized Wannier functions for GW quasiparticles (2008) (45)
Systematic beyond-DFT study of binary transition metal oxides (2019) (44)
Total energy minimization for diamond (111) surfaces: Support for an undimerized π -bonded chain reconstruction (1984) (44)
Anharmonic self-energies of phonons in silicon. (1991) (44)
Mn2FeWO6: A New Ni3TeO6‐Type Polar and Magnetic Oxide (2015) (43)
First-principles modeling of ferroelectric capacitors via constrained displacement field calculations (2009) (43)
Heterovalent and A-atom effects in AÑB8B9ÖO 3 perovskite alloys (1998) (43)
Polar and phase domain walls with conducting interfacial states in a Weyl semimetal MoTe2 (2019) (42)
Atomic scale calculations in materials science (1989) (40)
Theory of defect states in glassy selenium (1980) (40)
Core reconstruction of the 90° partial dislocation in nonpolar semiconductors (1998) (39)
Polar distortions in hydrogen bonded organic ferroelectrics (2011) (39)
Effects of disorder on the electronic structure of undoped polyacetylene (1980) (38)
Calculation of phonon-phonon interactions and two-phonon bound states on the Si(111):H surface. (1992) (37)
Wannier-based calculation of the orbital magnetization in crystals (2011) (37)
Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites (2002) (37)
Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics. (2016) (37)
Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls (2005) (37)
Chern insulator at a magnetic rocksalt interface (2014) (36)
Total energies in Se. III. Defects in the glass (1983) (36)
Full magnetoelectric response of Cr2O3 from first principles (2012) (36)
Current-density implementation for calculating flexoelectric coefficients (2018) (35)
Ab initio study of ferroelectric domain walls in PbTiO (34)
Finite-Temperature Properties of Pb Zr 1 2 x Ti x O 3 Alloys from First Principles (2000) (34)
Dissipation due to a "valley wave" channel in the quantum Hall effect of a multivalley semiconductor. (1986) (33)
Bloch-type domain walls in rhombohedral BaTiO 3 (2012) (33)
Robust A-Type Order and Spin-Flop Transition on the Surface of the Antiferromagnetic Topological Insulator MnBi_{2}Te_{4}. (2020) (33)
Chemical hardness, linear response, and pseudopotential transferability. (1995) (33)
Elastic Energies of Coherent Germanium Islands on Silicon (1990) (32)
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences. (2008) (32)
Calculation of Defect States in Amorphous Selenium (1979) (30)
Symmorphic Intersecting Nodal Rings in Semiconducting Layers. (2017) (30)
Wannier-based definition of layer polarizations in perovskite superlattices. (2006) (28)
Structural, electronic, and dielectric properties of amorphous ZrO2 from ab initio molecular dynamics (2005) (28)
Ferroelectricity in corundum derivatives (2016) (28)
Stability and lattice dynamics of SiO$_2$ cristobalite (2008) (27)
Mott Metal-Insulator Transitions in Pressurized Layered Trichalcogenides. (2018) (27)
Microscopic theory of spin toroidization in periodic crystals (2017) (27)
Tracking the continuous spin-flop transition in Ni 3 TeO 6 by infrared spectroscopy (2015) (26)
Weyl-mediated helical magnetism in NdAlSi (2021) (26)
Phase transitions in BaTiO 3 from first principles (1994) (25)
Orbital magnetization in extended systems. (2005) (24)
Nonreciprocal directional dichroism of a chiral magnet in the visible range (2020) (24)
Ab initio study of the nonlinear optics of III-V semiconductors in the terahertz regime (2006) (24)
Calculation of anharmonic phonon couplings in C, Si, and Ge. (1986) (24)
Surface polarization and edge charges (2015) (24)
Total energies in Se. I. The trigonal crystal (1983) (23)
Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys (2000) (23)
Magnetoelectric Coupling through the Spin Flop Transition in Ni_{3}TeO_{6}. (2016) (23)
Engineering Weyl Phases and Nonlinear Hall Effects in T_{d}-MoTe_{2}. (2020) (23)
Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space (2011) (22)
Elastic stress domains on the Si(100) surface (1989) (22)
Application of a general self-consistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W. (1986) (22)
First-principles calculations for insulators at constant polarization. (2005) (22)
First-principles modeling of multiferroic RMn2O5. (2009) (22)
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid (2012) (21)
Surface theorem for the Chern-Simons axion coupling (2016) (21)
Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7 (2016) (21)
Quantum anomalous Hall phase in (001) double-perovskite monolayers via intersite spin-orbit coupling (2014) (21)
Calculation of phonon-phonon interactions and the absence of two-phonon bound states in diamond (1984) (21)
Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites (2015) (21)
Adiabatic pumping of Chern-Simons axion coupling. (2014) (21)
Theory of prospective perovskite ferroelectrics with double rocksalt order (2011) (21)
Axion coupling in the hybrid Wannier representation (2019) (21)
Energetics of antiphase boundaries in GaAs. (1992) (21)
Interfacial charge-transfer Mott state in iridate–nickelate superlattices (2019) (21)
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen (2000) (20)
Semiconductor effective charges from tight-binding theory. (1996) (20)
Proton transfer in ice (1993) (19)
Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices (2008) (19)
Structural excitation energies in selenium (1980) (19)
Canonical magnetic insulators with isotropic magnetoelectric coupling (2013) (18)
First-principles theory of magnetically induced ferroelectricity in TbMnO3 (2009) (18)
Erratum: Metric tensor formulation of strain in density-functional perturbation theory [Phys. Rev. B 71, 035117 (2005)] (2005) (18)
First-Principles Theory of Polarization and Electric Fields in Ferroelectrics (2004) (18)
Comment on "weyl fermions and the anomalous Hall effect in metallic ferromagnets" (2013) (18)
Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds (A=Li, Na, K). (2017) (18)
Structural and electronic properties of sodium metasilicate (1993) (18)
First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields (2006) (18)
Bonding coordination defect in g-Se: A "positive-U" system (1982) (18)
Spin-orbit spillage as a measure of band inversion in insulators (2014) (17)
First-principles study of antisite and interstitial phosphorus impurities in ZnSe. (1994) (17)
Bond relaxation in Hg1−xCdxTe and related alloys (1987) (17)
Geometric and nongeometric contributions to the surface anomalous Hall conductivity (2018) (17)
Nonlocality of kohn-sham exchange-correlation fields in dielectrics (1997) (17)
Nexus networks in carbon honeycombs (2017) (16)
Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra (2018) (16)
Theoretical study of ferroelectric potassium nitrate (2007) (16)
Column-V acceptors in ZnSe. (1993) (16)
Hydrogen, acceptors, and H-acceptor complexes in GaN (1995) (16)
Theoretical phase diagram of ultrathin films of incipient ferroelectrics (2007) (16)
Flux States and Topological Phases from Spontaneous Time-Reversal Symmetry Breaking in CrSi(Ge)Te_{3}-Based Systems. (2016) (16)
Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures. (1986) (15)
Interplay of epitaxial strain and rotations in PbTiO3/PbZrO3 superlattices from first principles (2011) (15)
Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles (2009) (15)
Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides (2017) (15)
A new iterative scheme for obtaining Eigenvectors of large, real-symmetric matrices (1989) (15)
First-principles modeling of strain in perovskite ferroelectric thin films (2008) (14)
Nearly triple nodal point topological phase in half-metallic GdN (2018) (14)
Tunable inverse topological heterostructure utilizing (Bi1−xInx)2Se3 and multichannel weak-antilocalization effect (2016) (14)
Piezochromism in the magnetic chalcogenide MnPS3 (2019) (14)
Near-field infrared spectroscopy of monolayer MnPS3 (2019) (14)
First-principles study of phosphorus and nitrogen impurities in ZnSe. (1995) (14)
Controllable quantum point junction on the surface of an antiferromagnetic topological insulator (2020) (14)
Molecular Mott state in the deficient spinel GaV4S8 (2018) (14)
Negative piezoelectric response of van der Waals layered bismuth tellurohalides (2019) (14)
Electrically driven octahedral rotations in SrTiO 3 and PbTiO 3 (2012) (13)
Tight-Binding Formalism in the Context of the PythTB Package (2013) (13)
Generalized-gradient-functional treatment of strain in density-functional perturbation theory (2005) (13)
Ab initio study of SrTiO 3 surfaces (1998) (13)
A first principles LCAO study of ideal and reconstructed diamond(111) 1×1 and 2×1 surfaces (1983) (13)
Electric field dependence of optical phonon frequencies in wurtzite GaN observed in GaN high electron mobility transistors (2016) (13)
First-Principles Investigation of 180 ◦ Domain Walls in BaTiO 3 (1996) (13)
First-principles study of oxygen-vacancy pinning of domain walls in PbTiO (2003) (12)
Influence of magnetic ordering on the spectral properties of binary transition metal oxides (2019) (12)
Coulomb interaction and ferroelectric phase transitions in perovskite compounds (1995) (12)
Metric wave approach to flexoelectricity within density functional perturbation theory (2018) (12)
Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy (2000) (12)
Domain walls and ferroelectric reversal in corundum derivatives (2016) (12)
Trimer bonding states on the surface of the transition-metal dichalcogenide TaTe2 (2018) (11)
First-principles study of high-field piezoelectricity in tetragonal PbTiO3 (2009) (11)
Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ (2013) (11)
First-principles perturbative computation of phonon properties of insulators in finite electric fields (2005) (11)
Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices. (2019) (10)
Comment on "Should all surfaces be reconstructed?" (1993) (10)
Alerhand et al. Reply. (1991) (10)
Vibrational fingerprints of ferroelectric HfO2 (2022) (10)
Quantum theory of mechanical deformations (2018) (9)
First-principles study of steps on the Si(111):H surface. (1994) (9)
Ferromagnetic Anomalous Hall Effect in Cr-Doped Bi2Se3 Thin Films via Surface-State Engineering. (2019) (9)
Electronic polarization in the ultrasoft pseudopotential formalism (1998) (9)
First-principles Study of Electronic and Dielectric Properties of ZrO 2 and HfO 2 (2002) (9)
First-principles theory of structural phase transitions in cubic perovskites (9)
Symmetry crossover in layered MPS3 complexes (M=Mn, Fe, Ni) via near-field infrared spectroscopy (2020) (8)
Dynamical magnetic charges and linear magnetoelectricity (2014) (8)
Stability of the period-doubled core of the 90 degrees partial in silicon (2000) (8)
Inviscid flow through wide-angle diffuser with actuator disk (1978) (8)
Lattice dynamics and structural transition of the hyperhoneycomb iridate β−Li2IrO3 investigated by high-pressure Raman scattering (2020) (8)
Structural and Electronic Properties of AlN, GaN And InN, and Band Offsets at AlN/GaN (10 1 0) and (0001) Interfaces (1995) (8)
Magnetic phase transitions and spin density distribution in the molecular multiferroic system GaV4S8 (2020) (8)
Erratum: Magnetoelectric Polarizability and Axion Electrodynamics in Crystalline Insulators [Phys. Rev. Lett.102, 146805 (2009)] (2009) (8)
First-principles theory of flexoelectricity (2013) (8)
Quadrupole moments, edge polarizations, and corner charges in the Wannier representation (2020) (8)
Models of core reconstruction for the 90 partial dislocation in semiconductors (2000) (7)
Chapter 5 Quantum Electrostatics of Insulators: Polarization, Wannier Functions, and Electric Fields (2006) (7)
Total energies of structural defects in glassy Se (1983) (7)
Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials (1997) (7)
Exploring few and single layer CrPS4 with near-field infrared spectroscopy (2021) (7)
Total energies in Se. II. Vacancy in the crystal (1983) (7)
Ordering At Surfaces From Elastic And Electrostatic Interactions (1997) (7)
Offsets and polarization at strained AlN/GaN polar interfaces (1996) (7)
First-principles Study of Electronic and Dielectric Properties of ZrO2 and HfO2 (2003) (7)
High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2 (2021) (6)
Maximally-localized Wannier functions in perovskites: Cubic BaTiO3 (1998) (6)
Origins and Consequences of Surface Stress (1996) (6)
Biodegradable Polyamides Based on 4,4′-Spirobibutyrolactone (1990) (6)
Nature of the magnetic interactions in Sr3NiIrO6 (2018) (6)
Pseudopotential total-energy calculations of column-V acceptors in ZnSe (1993) (6)
Heterovalent and A-atom effects in A „ B 8 B 9 ... O 3 perovskite alloys (1999) (6)
TOTAL ENERGY METHOD FOR SOLIDS AND SOLID SURFACES (1984) (6)
First-principles study of polarization in Zn 1 − x Mg x O (2007) (6)
Structural and dielectric properties of crystalline and amorphous ZrO 2 (2004) (6)
Erratum: Anharmonic elastic and phonon properties of Si (1990) (6)
The PythTB Package (2018) (6)
Erratum:Ab initiocalculation of the anomalous Hall conductivity by Wannier interpolation [Phys. Rev. B74, 195118 (2006)] (2007) (5)
Emergent magnetic state in (111)-oriented quasi-two-dimensional spinel oxides. (2019) (5)
Mn2FeWO6: A New Ni3TeO6 -Type Polar and Magnetic Oxide. (2016) (5)
Gapless hinge states from adiabatic pumping of axion coupling (2020) (5)
Mesoscopic Ordering from Elastic and Electrostatic Interactions at Surfaces (1993) (5)
Low-Temperature Properties of Pb(Zr 1− x Ti x )O 3 Solid Solutions near the Morphotropic Phase Boundary (2002) (5)
AN EFFICIENT SYNTHESIS OF (±)-MUSCONE (1976) (5)
Temperature-dependent dielectric response of BaTiO3 from first principles (1998) (5)
Orbital-selective Mott phase and non-Fermi liquid in FePS3 (2021) (4)
Band-Mott mixing hybridizes the gap in Fe2Mo3O8 (2021) (4)
Erratum: Elastic stress domains and the herringbone reconstruction on Au(111) (Physical Review Letters (1992) 69, 16, (2455)) (1992) (4)
Temperature-pressure phase diagram of BaTiO_3 (2002) (4)
Faraday Discussions 114 : The Surface Science of Metal Oxides (4)
Erratum: Spontaneous formation of stress domains on crystal surfaces [Phys. Rev. Lett. 61, 1973 (1988)] (1989) (4)
Electromechanical behavior of BaTiO 3 from first principles (2005) (4)
Tunable inverse topological heterostructure utilizing $(Bi_{1-x}In_{x})_{2}Se_{3}$ (2016) (4)
Berry flux diagonalization: Application to electric polarization (2020) (4)
Nonreciprocal directional dichroism at telecom wavelengths (2022) (4)
Phonon spectrum of Pr2Zr2O7 and Pr2Ir2O7 as evidence of coupling of the lattice with electronic and magnetic degrees of freedom (2021) (4)
First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field (2020) (4)
Principles and Applications of Ferroelectrics and Related Materials (2002) (3)
Ferroelectric and piezoelectric properties in the presence of compositionally broken inversion symmetry (2001) (3)
Ferroelectric effects in PZT (1998) (3)
Electronic correlation in nearly free electron metals with beyond-DFT methods (2021) (3)
First-principles studies on structural properties of beta -cristobalite. (1993) (3)
Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Pr2Zr2O7 (2021) (3)
Universal framework for identifying topological materials and its numerical implementation in Z2Pack software package (2016) (3)
Dipolar Magnetic Interactions and A-type Antiferromagnetic Order in the Zintl Phase Insulator EuZn2P2 (2022) (3)
Orbital magnetoelectric coupling at finite electric field (2011) (3)
12 SCIENTIFIC HIGHLIGHT OF THE MONTH An Introduction to Maximally-Localized Wannier Functions (3)
Phonon-assisted spin splitting in centrosymmetric crystals (2017) (2)
A pr 2 00 2 First-Principles Study of the Temperature-Pressure Phase Diagram of BaTiO 3 (2002) (2)
Proximate Quantum Spin Liquid on Designer Lattice. (2021) (2)
The Contribution of Halo White Dwarf Binaries to the LISA Signal (2007) (2)
Incommensurate magnetism mediated by Weyl fermions in NdAlSi (2020) (2)
Ab initio shallow acceptor levels in gallium nitride (1996) (2)
Bifunctional Synthetic Enzymes via Alternating Copolymerization. I. Copolymers Containing Alternating Imidazole and Hydroxamic Functions (1985) (2)
Unoccupied electronic structure of Al(111). (1994) (2)
Polarization, electric fields, and dielectric response in insulators (2005) (2)
First Principles Calculations of Surface Stress (1988) (2)
Coherent strain and clustering in Ge/Si heteroepitaxy. Discussion (1993) (2)
Energy Minimization Calculations for Diamond (111) Surface Reconstructions (1985) (2)
First-principles investigation of 180 degrees domain walls in BaTiO3. (1996) (2)
Optical spectroscopy and band gap analysis of hybrid improper ferroelectric (2016) (2)
Berry Phases and Curvatures (2018) (2)
First-principles study of polarization and piezoelectric properties of Zn$_{1-x}$Mg$_x$O (2007) (2)
Publisher’s Note: Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics [Phys. Rev. Lett.98, 217602 (2007)] (2007) (1)
Bifunctional Synthetic Enzyme Candidates via Alternating Copolymerization. II. Copolymers Containing Alternating Imidazole and Phenolic Hydroxyl Functions (1986) (1)
Comparison of electromechanical properties of BaTiO3 between LAPW and a model Hamiltonian (2001) (1)
Direct Visualization of Surface Spin-Flip Transition in MnBi_{4}Te_{7}. (2022) (1)
Symmorphic linked nodal rings in semiconducting layers (2017) (1)
Magnetic charge and magnetoelectricity in hexagonal manganites and ferrites (2015) (1)
Publisher's Note:Ab initiostudy of the phase diagram of epitaxialBaTiO3[Phys. Rev. B69, 212101 (2004)] (2004) (1)
Bonding Coordination Defects in Selenium (1979) (1)
First-principles investigation of 180 ° domain walls in BaTiO (1996) (1)
Finite-temperature investigation of ferroelectric solid solutions from first-principles: Application to the structural properties of Pb(Zr0.5Ti0.5)O3 (2001) (1)
Atomic Scale Calculations in Materials Science: Symposium Held November 28 - December 1, 1988, Boston, Massachusetts, U.S.A. (1989) (1)
Theory of prospective tetrahedral perovskite ferroelectrics (2010) (1)
Vortex-to-Polarization Phase Transformation in Pb ( ZrTi ) O 3 Nanoparticles (2007) (1)
Humble planar defects in SiGe nanopillars (2021) (1)
Band alignment issues related to HfO (2004) (1)
Vibrational properties of CuInP2S6 across the ferroelectric transition (2022) (1)
Understanding the Si 7x 7: Energetics, Topology, and Stress (1988) (1)
Metastable reconstructions on Si(111) (1994) (1)
Erratum: Application of a general self-cconsistenccy scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W (1986) (1)
Theoretical study of topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ (2013) (1)
Mirror Chern numbers in the hybrid Wannier representation (2019) (1)
Bloch-type domain walls in rhombohedral BaTiO (2012) (1)
Gauge-discontinuity contributions to Chern-Simons orbital magnetoelectric coupling (2015) (1)
Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study (2006) (1)
Engineering magnetic topological insulators in Eu$_5M_2X_6$ Zintls (2022) (1)
Electronic structure of Humble defects in Ge and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ge</mml:mi><mml:mrow><mml:mn>0.8</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mrow><mml:mn>0.2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math (2022) (0)
Nonreciprocal directional dichroism at telecom wavelengths (2022) (0)
Theoretical study of ferroelectric KNO$_3$ (2007) (0)
Spin–phonon interactions and magnetoelectric coupling in Co4B2O9 (B = Nb, Ta) (2023) (0)
Nonreciprocal directional dichroism of a chiral magnet in the visible range (2020) (0)
Cyclic Ferroelectric Switching and Quantized Charge Transport in CuInP$_2$S$_6$ (2023) (0)
Nonlinear Optical Response of Polar Semiconductors in the Terahertz Range (2005) (0)
Linear phonon-strain coupling in structural phase transitions: Stability of tetragonal PbTiO3 (1997) (0)
Spin-phonon interactions and magnetoelectric coupling in Co$_4$$B_2$O$_9$ ($B$ = Nb, Ta) (2023) (0)
Erratum: Mn2FeWO6: A New Ni3TeO6-Type Polar and Magnetic Oxide (Advanced Materials (2015) 27 (2177) DOI 10.1002/adma.201405244) (2016) (0)
Prediction of phonon-mediated high-T C superconductivity in monolayer Mg 2 B 4 C 2 (2021) (0)
1 0 O ct 2 00 7 Ab initio calculations of BaTiO 3 and PbTiO 3 ( 001 ) and ( 011 ) surface structures (2021) (0)
Vibrational fingerprints of ferroelectric hafnia (2022) (0)
A theoretical study of the dynamical magnetic charge tensor in crystalline Cr$_2$O$_3$ (2013) (0)
Electronic structure of Humble defects in Ge and Ge$_{0.8}$Si$_{0.2}$ (2022) (0)
Quasistationary states of insulators in finite electric fields (2004) (0)
A new planar defect in SiGe nanopillars (2021) (0)
Orbital magnetoelectric response of insulating crystals (2010) (0)
Magnetic phase crossover in strongly correlated EuMn2P2 (2022) (0)
Vibrational fingerprints of ferroelectric HfO2 (2022) (0)
A ug 2 00 6 First-principles study of polarization in Zn (2018) (0)
Structural instabilities in Pervskites: ab-initio calculation of the dynamical properties of ferroelectric PbTiO3 (1997) (0)
High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2 (2022) (0)
0 10 22 54 14 F eb 2 00 1 Low-temperature properties of Pb ( Zr 1 − x Ti x ) O 3 solid solutions near the morphotropic phase boundary (0)
Quantum effects in incipient ferroelectrics KTaO 3 and K(Ta_1-xNb_x)O_3 (2003) (0)
Polarization Selectivity of Aloof-Beam Electron Energy-Loss Spectroscopy in One-Dimensional ZnO Nanorods (2021) (0)
Electronic and Electrochemical Study of Carbon-Halide Nanocomposites Combining Experiment and Modeling (2008) (0)
Frequency Splitting of Chiral Phonons from Broken Time-Reversal Symmetry in CrI_{3}. (2022) (0)
Supplementary Material for “ Molecular Mott states in deficient spinel GaV 4 S 8 ” (2020) (0)
Compatible treatment of Berry-phase polarization and electric-field linear response (2001) (0)
Decay properites of Wannier and Wannier-like Functions (2001) (0)
Computing the properties of ferroelectrics and magnetoelectrics in applied electric fields (2015) (0)
First-principles study of high-field piezoelectricity in tetragonal PbTiO (2009) (0)
Electronic Polarization in the Ultrasoft Pseudopotential Formalism Typeset Using Revt E X (1998) (0)
Efficient Ab-initio Calculation of the Anomalous Hall Conductivity of Fe by Wannier Interpolation (2006) (0)
Polarization discontinuities and compensation mechanisms at oxide-oxide interfaces (2011) (0)
Ab-initio Molecular Dynamics Study of Amorphous ZrO_2 (2002) (0)
A method of forming a biodegradable implant in situ within a body and polymer or prepolymer mixture for use in the method (1991) (0)
A Study of Dislocations in Silicon using the Density Matrix Method (1996) (0)
Abstract Submitted for the MAR06 Meeting of The American Physical Society Efficient Ab-initio Calculation of the Anomalous Hall Conductiv- ity of Fe by Wannier Interpolation (2021) (0)
J un 2 00 3 Anomalous enhancement of tetragonality in PbTiO 3 induced by negative pressure (2008) (0)
Magnetic phase transitions and spin density distribution in the molecular multiferroic system ${\rm GaV}_4{\rm S}_8$ (2020) (0)
1 4 Fe b 20 01 Low-temperature properties of Pb ( Zr 1 − x Ti x ) O 3 solid solutions near the morphotropic phase boundary (0)
The Monitor project: tracking the evolution of low mass and pre-main sequence stars (2007) (0)
First-principles study of stability and vibrational properties of tetragonal PbTiO (1996) (0)
\emph{Ab initio} polarization calculations for large systems using a Wannier center method (2010) (0)
Bismuth antiphase domain wall: A three-dimensional manifestation of the Su-Schrieffer-Heeger model (2023) (0)
First-principles study of the dynamical magnetic charge tensor (2013) (0)
Effective‐Hamiltonian Modeling of External Pressures in Ferroelectric Perovskites (2002) (0)
Lattice dynamics and magnetic exchange interactions in GeCo2O4 : A spinel with S=12 pyrochlore lattice (2020) (0)
Proton transfer in ice (Chem. Phys. Letters 210 (1993) 279) (1994) (0)
First principles calculations at fixed dielectric displacement (2008) (0)
Supplemental Materials for Tunable inverse topological heterostructure utilizing ( Bi 1-xInx ) 2 Se 3 and multi-channel weak-antilocalization effect (2016) (0)
Evolution of Weyl fermions along the polarity reversal paths in MoTe 2 (2019) (0)
Unoccupied electronic structure of Al ( 111 ) 15 OCTOBER 1994-II (2011) (0)
Theory of topologically induced properties of surfaces and interfaces (2018) (0)
Lattice dielectric response of CdCu_3Ti_4O_12 and CaCu_3Ti_4O_12 from first principles (2003) (0)
Theoretical proposal and investigation of ferroelectric superlattices incorporating head-to-head and tail-to-tail 180$^\circ$ domain walls (2005) (0)
First-principles calculation of the full orbital magnetoelectric response (2011) (0)
B 100 , 075428 ( 2019 ) Near-field infrared spectroscopy of monolayer MnPS (2019) (0)
Liu et al. reply. (1993) (0)
Inverse layer capacitance in perovskite oxide superlattices (2011) (0)
Orbital magnetization as a ground-state bulk property (2005) (0)
Electronic and structural properties of the phase transitions in TaTe 2-x Se x (2019) (0)
Calculation of the axion magnetoelectric coupling (2010) (0)
A composition for forming a solid implant in situ and the use of same (1991) (0)
Local polarization discontinuities in perovskite superlattices via compensating heterointerfaces (2009) (0)
Searching for ferroelectricity and piezoelectricity in Heusler compounds using first-principles calculations (2011) (0)
Successive magnetic field-induced phase transition in a multiferroic hexagonal system up to 92 T (2014) (0)
An ab initio study of strained PZT films (2008) (0)
A New Synthetic Quantum Spin Liquid Candidate CCO111 (2020) (0)
Modulation doping in LaNiO 3 /SrIrO 3 superlattices from first principles (2018) (0)
Linear to quadratic magnetoelectric effect in Fe langasite (2015) (0)
Tight-binding calculations of the orbital magnetization in chiral insulators (2005) (0)
First-Principles Study of the Vibrational Properties of Ferroelectric PbTiO_3. (1996) (0)
Obituary of David Langreth (1937-2011) (2011) (0)
Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic Iridate IrTe$_{2}$ (2014) (0)
Theoretical study of electronic and structural phase transitions in MPS 3 with M = (Fe, Ni, Mn, Co) (2020) (0)
First-Principles Investigation of 180^circ Domain Walls in BaTiO_3. (1996) (0)
Vibrational Properties of van der Waals Materials (2019) (0)
Dielectric tensors of high-k {\it Pbnm} perovskites from first principles (2009) (0)
First-principles calculations of flexoelectric coefficients (2013) (0)
Publisher’s Note: Full magnetoelectric response of Cr2O3from first principles [Phys. Rev. B86, 094430 (2012)] (2013) (0)
Low-temperature properties of PZT solid solutions near the morphotropic phase boundary (2001) (0)
First-principles effective Hamiltonian simulation on multiferroic RMn$_2$O$_5$ (2009) (0)
Spectral function database for correlated materials using beyond-DFT methods (2020) (0)
First-Principles of Theory of Ferroelectric and Piezoelectric Materials (2010) (0)
First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO (2000) (0)
a Theoretical Study of Defects in Amorphous Semiconductors. (1981) (0)
B 98 , 125133 ( 2018 ) Quantum theory of mechanical deformations (2018) (0)
Electron-phonon coupling using many-body GW theory (2016) (0)
Anomalous enhancement of tetragonality by negative pressure in PbTiO_3 (2003) (0)
Publisher's Note: Dynamical magnetic charges and linear magnetoelectricity [Phys. Rev. B89, 064301 (2014)] (2014) (0)
Theory of structural and dielectric properties of amorphous high-K dielectrics (2005) (0)
Electrostatics of superlattices by first principles (2006) (0)
M agnetoelectric polarizability and axion electrodynam ics in crystalline insulators (2013) (0)
Colossal magnetoelectric effect in Co$_3$TeO$_6$ family of compounds (2014) (0)
PHYSICAL REVIEW B 98 , 245117 ( 2018 ) Surfaces of axion insulators (2018) (0)
Semicore effects in gallium nitride (1995) (0)
Emergence and coupling of topological surface states in tunable TI-non TI heterostructures (2015) (0)
Tight-binding Study of Compressed Solid Hydrogen (2000) (0)
Cd 3 As 2 : Dirac semimetal to Weyl semimetal (2020) (0)
First-principles simulations at constant electric polarization (2005) (0)
Development of Polymeric Films with Piezoelectrical Properties from Polypeptides; Low, Odd Nylons; or Polyureas. (1987) (0)
First-Principles Theory of Local Dielectric and Piezoelectric Properties of Insulators (2011) (0)
Supplemental Materials for “Robust A-type order and spin-flop transition on the surface of the antiferromagnetic topological insulator MnBi2Te4” (2020) (0)
Nonlinear optics of zincblende semiconductors in the terahertz regime: an ab-initio study (2006) (0)
B 98 , 195423 ( 2018 ) Trimer bonding states on the surface of the transition-metal dichalcogenide (2018) (0)
Maximally-localized Wannier functions in molecules and periodic solids (1998) (0)
First-Principles Modeling of Multiferroic R Mn (2009) (0)
Cluster dynamical mean-field theory study of the deficient spinel chalcogenide GaV 4 S 8 (2018) (0)
Spin-phonon coupling effect in $A$MnO$_3$ ($A$=Ca, Sr, Ba) and La$M$O$_3$ ($M$=Cr, Fe, Cr/Fe) from DFT+$U$ and hybrid functional methods (2012) (0)
Supplemental Information: Magnetic Phase Transitions and Spin Density Distribution in the Molecular Multiferroic GaV4S8 System (2020) (0)
Chern numbers on the Fermi surface of bcc iron (2015) (0)
Non-hysteretic colossal magnetoelectric effect in a collinear antiferromagnet (2014) (0)
Heavy Adatoms on Magnetic Surfaces: A Search for Chern Insulators (2013) (0)
Self-Study Notes on "Soft self-consistent pseudopotentials (PP) in a generalized eigenvalue formalism PRB 1990 41 7892-7895." Some derivation and comments are described in the footnote by Masahiro Yamamoto (2005) (0)
Band alignment issues related to HfO 2 ∕ SiO 2 ∕ p-Si gate (2013) (0)
Strong Second Order Piezoelectric Effect in InGaAs/GaAs Nanostructures (2007) (0)
B-site ordering in heterovalent A(BB')O 3 perovskite alloys (1998) (0)
Weyl semimetal emerging from LaBiTe$_3$-class topological insulators (2014) (0)
Clamped-ion flexoelectricity from first principles (2019) (0)
Efficient Computation of Spontaneous Polarization Using Wannier Center Displacements (2017) (0)
Engineering magnetic topological insulators in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mi>Eu</mml:mi></mml:mrow><mml:mn>5</mml:mn></mml:msub><mml:msub><mml:mi>M</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mn>6</mml:mn></m (2022) (0)
Probing the Ab-initio Fermi Surface Efficiently using Wannier Interpolation (2006) (0)
First principles study of the structure and properties of lead indium niobate and its effect on relaxor based materials (2010) (0)
Novel interface effect in CaTiO$_3$/BaTiO$_3$ superlattices (2010) (0)
Nearly triple point topological phase in half-metallic GdN (2018) (0)
Erratum: Canonical magnetic insulators with isotropic magnetoelectric coupling (Phys. Rev. B (2013) 88 (121106(R)) (2014) (0)
Constrained polarization study of ferroelectric KNO$_3$ (2006) (0)
Weyl nodes in the bandstructure of bcc iron (2014) (0)
Interfacial Mott state in iridate-nickelate superlattices (2019) (0)
Distortions in charge-ordered LuFe$_2$O$_4$ (2007) (0)
Geometric-phase theory of coherent transport in insulators (2003) (0)
Erratum: Full magnetoelectric response of Cr2O3 from first principles (Physical Review B (2012) 86 (094430) DOI:10.1103/PhysRevB.86. 094430) (2013) (0)
Ab-initio molecular-dynamics simulation of amorphous ZrO_2: structural and dielectric properties (2003) (0)
A k-space approach to finite electric fields in insulators (2002) (0)
{\it Ab initio} calculations of BaTiO$_3$, PbTiO$_3$ and SrTiO$_3$ (001) and (011) surfaces (2008) (0)
Large dynamical magnetic charges driven by exchange striction (2014) (0)
Energy-polarization behaviors of AA$'$BB$'$O$_6$ perovskites with double rock-salt order (2010) (0)
Frequency Splitting of Chiral Phonons from Broken Time-Reversal Symmetry in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>CrI</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> (2023) (0)
Nonreciprocal directional dichroism effect in Ni 3 TeO 6 in the toroidal geometry (2020) (0)
Ab initio calculation of the orbital magnetization by Wannier interpolation (2011) (0)
Gyrotropic magnetic effects in chiral metals (2016) (0)
First-principles calculation of the orbital magnetoelectric response (2002) (0)
Possible Chern insulators based on novel ferromagnetic substrates (2015) (0)
Using Hartree-Fock pseudopotentials in GW calculations (2010) (0)
Spontaneous defect formation on the polar surface of giant Rashba semiconductors BiTeX (2019) (0)
S ep 2 00 2 Lattice dielectric response of CdCu 3 Ti 4 O 12 and of CaCu 3 Ti 4 O 12 from first principles (0)
Biodegradable implants for in situ formation. (1989) (0)
N ov 2 00 5 First-Principles Calculations at Constant Polarization (2022) (0)
A first-principles study of enhancement of polarization with electric field in tetragonal PbTiO$_3$ (2009) (0)
Anomalous Residual Surface Conductivity in a Superconductor with Strong Spin-Orbit Coupling (2021) (0)
Mott state in the deficient spinel GaV (2020) (0)
Tight-Binding Monte-Carlo Simulations of Dislocations in Silicon. (1997) (0)
Optical properties of the HYDROVIEW intraocular lens (1995) (0)
Interface composition and band alignment issues in high-K gate stacks (2003) (0)
First-principles study of magnetoelecric coupling in TbMnO$_3$ (2008) (0)
Alternative approach to ab-initio NMR spectra for periodic systems (2007) (0)
Towards a theory of surface orbital magnetization (2022) (0)
Finite Temperature Properties of KTaO$_3$ Thin Films from First-Principles (2005) (0)
AN EFFICIENT SYNTHESIS OF (.+-.)-MUSCONE (1976) (0)
Quantum anomalous Hall effect at the interface between magnetic and topological crystalline insulators (2019) (0)
Implants biodegradables formes in situ et methodes pour les obtenir (1989) (0)
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>A</mml:mi></mml:math> -type antiferromagnetic order in the Zintl-phase insulator <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>EuZn</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvari (2022) (0)
Magnetic circular dichroism and the orbital magnetization of ferromagnets (2007) (0)
Crystal Field Excitations in Raman Spectra of Pr-based Pyrochlores (2020) (0)
Integer quantum Hall effect and enhanced <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>g</mml:mi></mml:math> factor in quantum-confined <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cd</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi (2022) (0)
Integer quantum Hall effect and enhanced g-factor in quantum confined Cd3As2 films (2022) (0)
Fermi-Surface Evaluation of Anomalous Hall Conductivity using Wannier Interpolation (2007) (0)
Biodegradable implant for the in situ formation (1989) (0)
A ug 2 00 6 N onlinear optics ofIII-V sem iconductors in the terahertz regim e : an ab-initio study (2021) (0)
Polar domains and domain walls in MoTe 2 with Weyl semimetallic and trivial semimetallic phases (2019) (0)
First-principles theory of magnetically induced ferroelectricity in TbMnO (2009) (0)
Structural Properties of Ferroelectric Perovskites (1998) (0)
First-Principles Calculation of Topological Invariants (2012) (0)
Topological classification with Z2Pack (Conference Presentation) (2016) (0)
Supplementary materials for “Piezochromism in the magnetic chalcogenide MnPS3” (2020) (0)
Charge transfer in iridate-nickelate superlattices (2020) (0)
First-principles study of N defects in crystalline and amorphous SiO_2. (1997) (0)
Optimally localized Wannier functions for composite energy bands. (1997) (0)
Bonding and Suppression of a Magnetic Phase Transition in EuMn2P2. (2023) (0)
Metric Tensor Formulation of the Strain Perturbation (2004) (0)
Reply to "Comment on `Canonical magnetic insulators with isotropic magnetoelectric coupling'" (2014) (0)
Berry Phases and Curvatures in Electronic-Structure Theory. (2006) (0)
First-principles study of ÑBiScO 3 Ö 1¿x -ÑPbTiO 3 Ö x piezoelectric alloys (2003) (0)
First Principles Study of Flexoelectricity (2011) (0)
Polar and Phase Domain Walls in Weyl Semimetallic MoTe 2 : New Paradigm for Topological Interfacial States (2020) (0)
Head-to-head comparison of spectral properties of transition-metal oxides using DFT andbeyond-DFT methods (2019) (0)
Magnetoelectricty in antiferromagnetic Ni$_3$TeO$_6$ with chiral and polar lattice (2015) (0)
On aromatics based silyl monomers with high refractive index (2002) (0)
Off-diagonal occupation numbers in local-density theory (1982) (0)
Surface theorem for the Chern-Simons magnetoelectric coupling (2016) (0)
High-energy nonreciprocal directional dichroism in a chiral magnet (2020) (0)
Modeling Axion Insulators (2018) (0)
Vortex interactions and formation of vortex networks in hexagonal YMnO$_3$ (2013) (0)

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