#54,532

Most Influential Person

American physicist

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.

- Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. (1990) (15715)
- Spontaneous polarization and piezoelectric constants of III-V nitrides (1997) (2448)
- Maximally localized generalized Wannier functions for composite energy bands (1997) (2377)
- Theory of polarization of crystalline solids. (1993) (2276)
- Maximally-localized Wannier Functions: Theory and Applications (2012) (1298)
- Maximally localized Wannier functions for entangled energy bands (2001) (1041)
- An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions (2014) (1026)
- Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. (1993) (951)
- Reproducibility in density functional theory calculations of solids (2016) (821)
- Electric polarization as a bulk quantity and its relation to surface charge. (1993) (723)
- Pseudopotentials for high-throughput DFT calculations (2014) (706)
- THERMAL CONTRACTION AND DISORDERING OF THE AL(110) SURFACE (1999) (671)
- Giant LO-TO splittings in perovskite ferroelectrics. (1994) (582)
- First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide (2002) (558)
- Density-matrix electronic-structure method with linear system-size scaling. (1993) (533)
- Monoclinic and triclinic phases in higher-order Devonshire theory (2001) (503)
- Magnetoelectric polarizability and axion electrodynamics in crystalline insulators. (2009) (495)
- Optimally smooth norm-conserving pseudopotentials. (1985) (483)
- First-principles calculations of the energetics of stoichiometric TiO2 surfaces. (1994) (482)
- Spontaneous formation of stress domains on crystal surfaces. (1988) (470)
- First-principles investigation of ferroelectricity in perovskite compounds. (1994) (460)
- Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory (2005) (444)
- First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3. (1995) (433)
- A Monte carlo simulated annealing approach to optimization over continuous variables (1984) (432)
- Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites (2000) (409)
- Phonons and lattice dielectric properties of zirconia (2002) (387)
- Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics. (1991) (321)
- Enhancement of ferroelectricity at metal-oxide interfaces. (2009) (312)
- Evidence for the Tunneling Site on Transition-Metal Oxides: TiO2(110). (1996) (286)
- Extrinsic models for the dielectric response of CaCu3Ti4O12 (2003) (284)
- First-principles study of the structure and lattice dielectric response of CaCu 3 Ti 4 O 12 (2002) (277)
- Computing topological invariants without inversion symmetry (2011) (275)
- Theory of Polarization: A Modern Approach (2007) (253)
- Ab initio study of BaTiO 3 and PbTiO 3 surfaces in external electric fields (2000) (245)
- First-principles approach to insulators in finite electric fields. (2002) (237)
- Phase transitions in BaTiO3 from first principles. (1994) (232)
- Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. (1992) (232)
- Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators (1997) (231)
- Maximally-localized Wannier functions for disordered systems: application to amorphous silicon (1998) (226)
- Elastic stress domains and the herringbone reconstruction on Au(111). (1992) (226)
- Competing structural instabilities in cubic perovskites. (1995) (225)
- Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation (2006) (216)
- Ab initio study of ferroelectric domain walls in PbTiO 3 (2002) (214)
- Berry Phases in Electronic Structure Theory (1970) (212)
- Wannier90 as a community code: new features and applications. (2019) (205)
- Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles (2000) (203)
- First-principles study of epitaxial strain in perovskites (2005) (200)
- Finite-temperature phase diagram of vicinal Si(100) surfaces. (1990) (198)
- Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3. (1996) (198)
- First-principles study of oxygen-vacancy pinning of domain walls in PbTiO 3 (2003) (197)
- Polarization-based calculation of the dielectric tensor of polar crystals (1997) (186)
- Berry-phase theory of proper piezoelectric response (1999) (186)
- Wannier representation of Z 2 topological insulators (2010) (184)
- Orbital magnetization in periodic insulators. (2005) (184)
- Negative-curvature fullerene analog of C60. (1992) (180)
- A ug 2 00 7 wannier 90 : A Tool for Obtaining Maximally-Localised Wannier Functions (2007) (178)
- Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials (2017) (176)
- Spectral and Fermi surface properties from Wannier interpolation (2007) (176)
- Surface doping and stabilization of Si(111) with boron. (1989) (169)
- Importance of second-order piezoelectric effects in zinc-blende semiconductors. (2006) (164)
- Accurate calculation of polarization-related quantities in semiconductors (2001) (161)
- Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method (1984) (158)
- Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces (1999) (154)
- Ab-initio study of BaTiO3 surfaces (1997) (149)
- Stability of periodic domain structures in a two-dimensional dipolar model. (1995) (144)
- Weyl semimetals from noncentrosymmetric topological insulators (2014) (138)
- Structures of small water clusters using gradient-corrected density functional theory (1993) (137)
- Defects on TiO2 (110) surfaces. (1994) (135)
- Structural and dielectric properties of crystalline and amorphous ZrO2 (2005) (135)
- First-principles theory and calculation of flexoelectricity (2013) (134)
- First-principles study of (BiScO 3 ) 1-x -(PbTiO 3 ) x piezoelectric alloys (2003) (133)
- Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals (2006) (133)
- Exponential decay properties of Wannier functions and related quantities. (2001) (133)
- Molecular dynamics and ab initio total energy calculations. (1986) (133)
- FIRST-PRINCIPLES INVESTIGATION OF 180 DOMAIN WALLS IN BATIO3 (1996) (132)
- Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides (2016) (132)
- Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics. (2007) (131)
- Ab initio studies on the structural and dynamical properties of ice. (1993) (129)
- Absence of large compressive stress on Si(111). (1987) (129)
- Adatoms on Si(111) and Ge(111) surfaces. (1989) (129)
- Annealing of heavily arsenic-doped silicon: Electrical deactivation and a new defect complex. (1988) (128)
- INTRINSIC PIEZOELECTRIC RESPONSE IN PEROVSKITE ALLOYS : PMN-PT VERSUS PZT (1999) (124)
- Structural and dielectric properties of amorphous ZrO2 and HfO2 (2006) (124)
- Electric-field induced polarization paths in P b ( Z r 1 − x Ti x ) O 3 alloys (2001) (123)
- Generalization of the density-matrix method to a nonorthogonal basis. (1994) (123)
- Half-Heusler semiconductors as piezoelectrics. (2012) (117)
- Origins of stress on elemental and chemisorbed semiconductor surfaces. (1989) (117)
- Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots (2006) (115)
- Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures (2007) (113)
- First-principles calculations of atomic and electronic structure of SrTiO 3 (001) and (011) surfaces (2008) (112)
- First principles study of improper ferroelectricity in TbMnO3. (2008) (104)
- Ab initio studies on high pressure phases of ice. (1992) (103)
- First-principles theory of frozen-ion flexoelectricity (2011) (102)
- Phase segregation and work-function variations on metal surfaces: spontaneous formation of periodic domain structures☆ (1992) (102)
- THE INITIAL MASS FUNCTION OF THE ORION NEBULA CLUSTER ACROSS THE H-BURNING LIMIT (2012) (101)
- Compositional inversion symmetry breaking in ferroelectric perovskites (2000) (101)
- Spin-phonon coupling effects in transition-metal perovskites: A DFT + U and hybrid-functional study (2012) (100)
- Theory of structural response to macroscopic electric fields in ferroelectric systems (2002) (100)
- Electric displacement as the fundamental variable in electronic-structure calculations (2009) (96)
- Wannier center sheets in topological insulators (2014) (95)
- First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3 (2000) (92)
- Properties of a continuous-random-network model for amorphous systems (1998) (91)
- Polarization enhancement in two- and three-component ferroelectric superlattices (2005) (89)
- PERIOD-DOUBLED STRUCTURE FOR THE 90 PARTIAL DISLOCATION IN SILICON (1997) (89)
- Structural, electronic, and dielectric properties of ultrathin zirconia films on silicon (2005) (87)
- Orbital magnetoelectric coupling in band insulators (2010) (86)
- Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles (2002) (82)
- Electromechanical behavior of BaTiO3 from first principles (1997) (81)
- Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach (2000) (80)
- Insulator/Chern-insulator transition in the Haldane model (2006) (80)
- First-principles based modelling of ferroelectrics (1997) (80)
- Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure (2003) (79)
- First-principles study of the temperature-pressure phase diagram of BaTiO3. (2002) (79)
- Non-hysteretic colossal magnetoelectricity in a collinear antiferromagnet. (2014) (77)
- Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian (2008) (74)
- Effective J=1/2 insulating state in Ruddlesden-Popper iridates: an LDA+DMFT study. (2013) (74)
- Structure and oxidation kinetics of the Si(100)- SiO 2 interface (1999) (71)
- Fermi-surface calculation of the anomalous Hall conductivity (2007) (70)
- First-principles study of polarization in Zn1-x Mgx O (2007) (69)
- First-principles study of stability and vibrational properties of tetragonal PbTiO3. (1996) (68)
- Wannier 90 as a community code : new features and applications (2019) (65)
- Smooth gauge for topological insulators (2012) (64)
- Theory of orbital magnetoelectric response (2010) (64)
- ELECTROSTATIC MODEL OF ATOMIC ORDERING IN COMPLEX PEROVSKITE ALLOYS (1998) (64)
- Chern insulators from heavy atoms on magnetic substrates. (2013) (63)
- Hexagonal ABC semiconductors as ferroelectrics. (2012) (63)
- Ab initio calculations of the atomic and electronic structure of CaTiO 3 (001) and (011) surfaces (2008) (60)
- Berry-phase theory of polar discontinuities at oxide-oxide interfaces (2009) (59)
- Surfaces of axion insulators (2018) (59)
- Real-space approach to calculation of electric polarization and dielectric constants. (1994) (57)
- Model for the energetics of Si and Ge (111) surfaces. (1987) (55)
- First-principles studies on structural properties of β-cristobalite (1993) (55)
- Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic IrTe 2 (2014) (54)
- Structure and apparent topography of TiO 2 (110) surfaces (1997) (53)
- Predicting polarization enhancement in multicomponent ferroelectric superlattices (2006) (52)
- Valence and Conduction Band Offsets of a ZrO2/SiOxNy/n-Si CMOS Gate Stack: A Combined Photoemission and Inverse Photoemission Study (2004) (52)
- Theory of defect states in glassyAs2Se3 (1981) (52)
- Ab initio study of ferroelectric domain walls in PbTiO (51)
- The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design (2020) (51)
- Dichroic f-sum rule and the orbital magnetization of crystals (2008) (51)
- Dynamics of Berry-phase polarization in time-dependent electric fields (2004) (51)
- Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides (2016) (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) (48)
- Hyperferroelectrics: proper ferroelectrics with persistent polarization. (2014) (48)
- Si-compatible candidates for high-κ dielectrics with the Pbnm perovskite structure (2010) (48)
- Low-Temperature Properties of Pb(Zr 1− x Ti x )O 3 Solid Solutions near the Morphotropic Phase Boundary (2002) (47)
- Atomistic simulations of the incipient ferroelectric KTaO3 (2004) (47)
- First-principles theory of structural phase transitions for perovskites: Competing instabilities (1997) (47)
- A first-principles pseudopotential investigation of ferroelectricity in barium titanate (1992) (47)
- Anastrephin and epianastrephin, novel lactone components isolated from the sex pheromone blend of male caribbean and mexican fruit flies☆ (1983) (46)
- Anharmonic elastic and phonon properties of Si. (1989) (45)
- A converse approach to the calculation of NMR shielding tensors (2008) (45)
- Anharmonic self-energies of phonons in silicon. (1991) (45)
- Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe (2015) (45)
- Total energy minimization for diamond (111) surfaces: Support for an undimerized π -bonded chain reconstruction (1984) (43)
- Heterovalent and A-atom effects in AÑB8B9ÖO 3 perovskite alloys (1999) (43)
- Interfacial enhancement of ferroelectricity in CaTiO 3 /BaTiO 3 superlattices (2011) (43)
- Chern-Simons orbital magnetoelectric coupling in generic insulators (2011) (43)
- Orthorhombic ABC semiconductors as antiferroelectrics. (2013) (43)
- Emergence of a Chern-insulating state from a semi-Dirac dispersion (2015) (42)
- Composite Weyl nodes stabilized by screw symmetry with and without time-reversal invariance (2017) (42)
- Temperature Effects in the Band Structure of Topological Insulators. (2016) (42)
- Finite-Temperature Properties of Pb Zr 1 2 x Ti x O 3 Alloys from First Principles (2000) (41)
- Theory of defect states in glassy selenium (1980) (40)
- Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates. (2017) (40)
- Maximally localized Wannier functions for GW quasiparticles (2008) (40)
- First-principles modeling of ferroelectric capacitors via constrained displacement field calculations (2009) (40)
- Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films (2009) (40)
- Core reconstruction of the 90° partial dislocation in nonpolar semiconductors (1998) (39)
- Mn2FeWO6 : A new Ni3TeO6-type polar and magnetic oxide. (2015) (39)
- Electric polarization in a Chern insulator. (2009) (39)
- Polar distortions in hydrogen bonded organic ferroelectrics (2011) (38)
- Successive Magnetic-Field-Induced Transitions and Colossal Magnetoelectric Effect in Ni_{3}TeO_{6}. (2015) (38)
- Atomic scale calculations in materials science (1989) (38)
- 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)
- Total energies in Se. III. Defects in the glass (1983) (36)
- Full magnetoelectric response of Cr2O3 from first principles (2012) (35)
- Wannier-based calculation of the orbital magnetization in crystals (2012) (35)
- Chern insulator at a magnetic rocksalt interface (2014) (35)
- Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls (2006) (35)
- Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites (2003) (33)
- Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics. (2016) (33)
- Chemical hardness, linear response, and pseudopotential transferability. (1995) (33)
- Dissipation due to a "valley wave" channel in the quantum Hall effect of a multivalley semiconductor. (1986) (32)
- Current-density implementation for calculating flexoelectric coefficients (2018) (32)
- Elastic Energies of Coherent Germanium Islands on Silicon (1990) (32)
- Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences. (2008) (31)
- Calculation of Defect States in Amorphous Selenium (1979) (30)
- Symmorphic Intersecting Nodal Rings in Semiconducting Layers. (2018) (28)
- Bloch-type domain walls in rhombohedral BaTiO 3 (2012) (28)
- Stability and lattice dynamics of SiO$_2$ cristobalite (2008) (27)
- Ferroelectricity in corundum derivatives (2016) (27)
- Polar and phase domain walls with conducting interfacial states in a Weyl semimetal MoTe2 (2019) (27)
- Wannier-based definition of layer polarizations in perovskite superlattices. (2006) (26)
- Structural, electronic, and dielectric properties of amorphous ZrO2 from ab initio molecular dynamics (2005) (25)
- 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) (23)
- Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys (2000) (23)
- Total energies in Se. I. The trigonal crystal (1983) (23)
- Systematic beyond-DFT study of binary transition metal oxides (2019) (22)
- Orbital magnetization in extended systems. (2005) (22)
- Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space (2011) (22)
- Microscopic theory of spin toroidization in periodic crystals (2018) (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) (21)
- Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid (2012) (21)
- Phase transitions in BaTiO 3 from first principles (1994) (21)
- Elastic stress domains on the Si(100) surface (1989) (21)
- Theory of prospective perovskite ferroelectrics with double rocksalt order (2011) (21)
- First-principles calculations for insulators at constant polarization. (2006) (21)
- Calculation of phonon-phonon interactions and the absence of two-phonon bound states in diamond (1984) (21)
- Quantum anomalous Hall phase in (001) double-perovskite monolayers via intersite spin-orbit coupling (2014) (20)
- Semiconductor effective charges from tight-binding theory. (1996) (20)
- Tracking the continuous spin-flop transition in Ni 3 TeO 6 by infrared spectroscopy (2015) (20)
- Proton transfer in ice (1993) (19)
- Structural excitation energies in selenium (1980) (19)
- Surface polarization and edge charges (2015) (19)
- First-principles modeling of multiferroic RMn2O5. (2009) (19)
- Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen (2000) (19)
- Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices (2009) (19)
- Energetics of antiphase boundaries in GaAs. (1992) (19)
- First-Principles Theory of Polarization and Electric Fields in Ferroelectrics (2004) (18)
- Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites (2015) (18)
- First-principles theory of magnetically induced ferroelectricity in TbMnO3 (2009) (18)
- Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7 (2016) (18)
- Bonding coordination defect in g-Se: A "positive-U" system (1982) (18)
- Erratum: Metric tensor formulation of strain in density-functional perturbation theory [Phys. Rev. B 71, 035117 (2005)] (2005) (18)
- Adiabatic pumping of Chern-Simons axion coupling. (2015) (18)
- Spin-orbit spillage as a measure of band inversion in insulators (2014) (18)
- Surface theorem for the Chern-Simons axion coupling (2016) (17)
- First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields (2007) (17)
- Hydrogen, acceptors, and H-acceptor complexes in GaN (1995) (17)
- Nonlocality of kohn-sham exchange-correlation fields in dielectrics (1997) (17)
- First-principles study of oxygen-vacancy pinning of domain walls in PbTiO (2003) (17)
- Bond relaxation in Hg1−xCdxTe and related alloys (1987) (17)
- Magnetoelectric Coupling through the Spin Flop Transition in Ni_{3}TeO_{6}. (2016) (17)
- Column-V acceptors in ZnSe. (1993) (17)
- Canonical magnetic insulators with isotropic magnetoelectric coupling (2013) (17)
- Comment on "weyl fermions and the anomalous Hall effect in metallic ferromagnets" (2014) (16)
- Engineering Weyl Phases and Nonlinear Hall Effects in T_{d}-MoTe_{2}. (2020) (16)
- Theoretical study of ferroelectric potassium nitrate (2007) (16)
- Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds (A=Li, Na, K). (2017) (16)
- First-principles study of antisite and interstitial phosphorus impurities in ZnSe. (1994) (16)
- Robust A-Type Order and Spin-Flop Transition on the Surface of the Antiferromagnetic Topological Insulator MnBi_{2}Te_{4}. (2020) (16)
- Nexus networks in carbon honeycombs (2017) (15)
- Mott Metal-Insulator Transitions in Pressurized Layered Trichalcogenides. (2019) (15)
- Theoretical phase diagram of ultrathin films of incipient ferroelectrics (2007) (15)
- Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra (2018) (15)
- Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles (2009) (15)
- Interplay of epitaxial strain and rotations in PbTiO3/PbZrO3 superlattices from first principles (2011) (15)
- Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures. (1986) (15)
- Geometric and nongeometric contributions to the surface anomalous Hall conductivity (2018) (15)
- A new iterative scheme for obtaining Eigenvectors of large, real-symmetric matrices (1989) (15)
- Flux States and Topological Phases from Spontaneous Time-Reversal Symmetry Breaking in CrSi(Ge)Te_{3}-Based Systems. (2016) (14)
- Structural and electronic properties of sodium metasilicate (1993) (14)
- First-principles study of phosphorus and nitrogen impurities in ZnSe. (1995) (14)
- Near-field infrared spectroscopy of monolayer MnPS3 (2019) (13)
- Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides (2017) (13)
- Coulomb interaction and ferroelectric phase transitions in perovskite compounds (1995) (13)
- Electrically driven octahedral rotations in SrTiO 3 and PbTiO 3 (2013) (13)
- A first principles LCAO study of ideal and reconstructed diamond(111) 1×1 and 2×1 surfaces (1983) (13)
- Axion coupling in the hybrid Wannier representation (2019) (13)
- Nonreciprocal directional dichroism of a chiral magnet in the visible range (2020) (13)
- Generalized-gradient-functional treatment of strain in density-functional perturbation theory (2005) (12)
- Tunable inverse topological heterostructure utilizing (Bi1−xInx)2Se3 and multichannel weak-antilocalization effect (2016) (12)
- Origins and Consequences of Surface Stress (1996) (12)
- Nearly triple nodal point topological phase in half-metallic GdN (2018) (12)
- Interfacial charge-transfer Mott state in iridate–nickelate superlattices (2019) (12)
- Metric wave approach to flexoelectricity within density functional perturbation theory (2019) (12)
- Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$ (2013) (11)
- Chapter 5 Quantum Electrostatics of Insulators: Polarization, Wannier Functions, and Electric Fields (2006) (11)
- First-principles perturbative computation of phonon properties of insulators in finite electric fields (2005) (11)
- First-principles study of high-field piezoelectricity in tetragonal PbTiO3 (2010) (11)
- Molecular Mott state in the deficient spinel GaV4S8 (2020) (11)
- Electric field dependence of optical phonon frequencies in wurtzite GaN observed in GaN high electron mobility transistors (2016) (11)
- Comment on "Should all surfaces be reconstructed?" (1993) (10)
- Ab initio study of SrTiO 3 surfaces (1998) (10)
- Inviscid flow through wide-angle diffuser with actuator disk (1978) (10)
- Alerhand et al. Reply. (1991) (10)
- Negative piezoelectric response of van der Waals layered bismuth tellurohalides (2019) (10)
- Trimer bonding states on the surface of the transition-metal dichalcogenide TaTe2 (2018) (10)
- Domain walls and ferroelectric reversal in corundum derivatives (2017) (10)
- Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy (2000) (10)
- Influence of magnetic ordering on the spectral properties of binary transition metal oxides (2019) (9)
- Tight-Binding Formalism in the Context of the PythTB Package (2013) (9)
- Quantum theory of mechanical deformations (2018) (9)
- First-principles study of steps on the Si(111):H surface. (1994) (9)
- First-principles theory of structural phase transitions in cubic perovskites (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)
- Erratum: Magnetoelectric Polarizability and Axion Electrodynamics in Crystalline Insulators [Phys. Rev. Lett.102, 146805 (2009)] (2009) (8)
- Structural and Electronic Properties of AlN, GaN And InN, and Band Offsets at AlN/GaN (10 1 0) and (0001) Interfaces (1995) (8)
- Ferromagnetic Anomalous Hall Effect in Cr-Doped Bi2Se3 Thin Films via Surface-State Engineering. (2019) (8)
- First-Principles Investigation of 180 ◦ Domain Walls in BaTiO 3 (1996) (8)
- JARVIS: An Integrated Infrastructure for Data-driven Materials Design (2020) (8)
- Stability of the period-doubled core of the 90 degrees partial in silicon (2000) (8)
- Total energies of structural defects in glassy Se (1983) (7)
- Offsets and polarization at strained AlN/GaN polar interfaces (1996) (7)
- Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials (1997) (7)
- Total energies in Se. II. Vacancy in the crystal (1983) (7)
- First-principles theory of flexoelectricity (2013) (7)
- Pseudopotential total-energy calculations of column-V acceptors in ZnSe (1993) (7)
- Models of core reconstruction for the 90 partial dislocation in semiconductors (2000) (7)
- Ordering At Surfaces From Elastic And Electrostatic Interactions (1997) (7)
- Erratum: Anharmonic elastic and phonon properties of Si (1990) (6)
- Dynamical magnetic charges and linear magnetoelectricity (2014) (6)
- Biodegradable Polyamides Based on 4,4′-Spirobibutyrolactone (1990) (6)
- Maximally-localized Wannier functions in perovskites: Cubic BaTiO3 (1998) (6)
- Magnetic phase transitions and spin density distribution in the molecular multiferroic system GaV4S8 (2020) (6)
- 12 SCIENTIFIC HIGHLIGHT OF THE MONTH An Introduction to Maximally-Localized Wannier Functions (6)
- Quadrupole moments, edge polarizations, and corner charges in the Wannier representation (2021) (6)
- The PythTB Package (2018) (6)
- Structural, electronic, and dielectric properties of amorphousZrO2fromab initiomolecular dynamics (2005) (6)
- TOTAL ENERGY METHOD FOR SOLIDS AND SOLID SURFACES (1984) (6)
- Nature of the magnetic interactions in Sr3NiIrO6 (2018) (6)
- Weyl-mediated helical magnetism in NdAlSi (2021) (5)
- Heterovalent and A-atom effects in A „ B 8 B 9 ... O 3 perovskite alloys (1999) (5)
- Lattice dynamics and structural transition of the hyperhoneycomb iridate β−Li2IrO3 investigated by high-pressure Raman scattering (2020) (5)
- Erratum:Ab initiocalculation of the anomalous Hall conductivity by Wannier interpolation [Phys. Rev. B74, 195118 (2006)] (2007) (5)
- Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices. (2019) (5)
- AN EFFICIENT SYNTHESIS OF (±)-MUSCONE (1976) (5)
- Emergent magnetic state in (111)-oriented quasi-two-dimensional spinel oxides. (2019) (5)
- Mesoscopic Ordering from Elastic and Electrostatic Interactions at Surfaces (1993) (5)
- Piezochromism in the magnetic chalcogenide MnPS3 (2019) (5)
- Erratum: Elastic stress domains and the herringbone reconstruction on Au(111) (Physical Review Letters (1992) 69, 16, (2455)) (1992) (4)
- Erratum: Spontaneous formation of stress domains on crystal surfaces [Phys. Rev. Lett. 61, 1973 (1988)] (1989) (4)
- Temperature-dependent dielectric response of BaTiO3 from first principles (1998) (4)
- Polarization, electric fields, and dielectric response in insulators (2005) (3)
- Temperature-pressure phase diagram of BaTiO_3 (2002) (3)
- Gapless hinge states from adiabatic pumping of axion coupling (2020) (3)
- Ferroelectric and piezoelectric properties in the presence of compositionally broken inversion symmetry (2001) (3)
- Tunable inverse topological heterostructure utilizing $(Bi_{1-x}In_{x})_{2}Se_{3}$ (2016) (3)
- First-principles study of polarization and piezoelectric properties of Zn$_{1-x}$Mg$_x$O (2007) (3)
- Berry flux diagonalization: Application to electric polarization (2020) (3)
- Ferroelectric effects in PZT (1998) (3)
- Principles and Applications of Ferroelectrics and Related Materials (2002) (3)
- Orbital magnetoelectric coupling at finite electric field (2011) (3)
- Symmetry crossover in layered MPS3 complexes (M=Mn, Fe, Ni) via near-field infrared spectroscopy (2020) (3)
- Structural and dielectric properties of crystalline and amorphous ZrO 2 (2004) (2)
- Unoccupied electronic structure of Al(111). (1994) (2)
- First-principles study of polarization in Zn 1 − x Mg x O (2007) (2)
- Exploring few and single layer CrPS4 with near-field infrared spectroscopy (2021) (2)
- Ab initio shallow acceptor levels in gallium nitride (1996) (2)
- Energy Minimization Calculations for Diamond (111) Surface Reconstructions (1985) (2)
- Exporting, Abatement, and Firm-Level Emissions: Evidence from China’s Accession to the WTO∗ (2020) (2)
- First-principles investigation of 180 degrees domain walls in BaTiO3. (1996) (2)
- Electromechanical behavior of BaTiO 3 from first principles (2005) (2)
- Incommensurate magnetism mediated by Weyl fermions in NdAlSi (2020) (2)
- Faraday Discussions 114 : The Surface Science of Metal Oxides (2)
- A pr 2 00 2 First-Principles Study of the Temperature-Pressure Phase Diagram of BaTiO 3 (2002) (2)
- First-principles investigation of 180 ° domain walls in BaTiO (1996) (2)
- Mn2FeWO6: A New Ni3TeO6 -Type Polar and Magnetic Oxide. (2016) (2)
- Coherent strain and clustering in Ge/Si heteroepitaxy. Discussion (1993) (2)
- Universal framework for identifying topological materials and its numerical implementation in Z2Pack software package (2016) (2)
- Bifunctional Synthetic Enzymes via Alternating Copolymerization. I. Copolymers Containing Alternating Imidazole and Hydroxamic Functions (1985) (2)
- The Contribution of Halo White Dwarf Binaries to the LISA Signal (2007) (2)
- Controllable quantum point junction on the surface of an antiferromagnetic topological insulator (2021) (2)
- Phonon-assisted spin splitting in centrosymmetric crystals (2017) (2)
- First Principles Calculations of Surface Stress (1988) (2)
- Berry Phases and Curvatures (2018) (2)
- Bifunctional Synthetic Enzyme Candidates via Alternating Copolymerization. II. Copolymers Containing Alternating Imidazole and Phenolic Hydroxyl Functions (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)
- Gauge-discontinuity contributions to Chern-Simons orbital magnetoelectric coupling (2015) (1)
- Phonon spectrum of Pr$_2$Zr$_2$O$_7$ and Pr$_2$Ir$_2$O$_7$ as an evidence of coupling of the lattice with electronic and magnetic degrees of freedom (2021) (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)
- First-principles studies on structural properties of beta -cristobalite. (1993) (1)
- Importance of dynamic lattice effects for crystal field excitations in the quantum spin ice candidate Pr2Zr2O7 (2021) (1)
- Bonding Coordination Defects in Selenium (1979) (1)
- First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field (2020) (1)
- Atomic Scale Calculations in Materials Science: Symposium Held November 28 - December 1, 1988, Boston, Massachusetts, U.S.A. (1989) (1)
- Metastable reconstructions on Si(111) (1994) (1)
- Publisher's Note:Ab initiostudy of the phase diagram of epitaxialBaTiO3[Phys. Rev. B69, 212101 (2004)] (2004) (1)
- Theory of prospective tetrahedral perovskite ferroelectrics (2010) (1)
- Publisher’s Note: Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics [Phys. Rev. Lett.98, 217602 (2007)] (2007) (1)
- Vortex-to-Polarization Phase Transformation in Pb ( ZrTi ) O 3 Nanoparticles (2007) (1)
- Optical spectroscopy and band gap analysis of hybrid improper ferroelectric (2016) (1)
- Understanding the Si 7x 7: Energetics, Topology, and Stress (1988) (1)
- Symmorphic linked nodal rings in semiconducting layers (2017) (1)
- Low-Temperature Properties of Pb(Zr 1− x Ti x )O 3 Solid Solutions near the Morphotropic Phase Boundary (2002) (1)
- Finite-temperature investigation of ferroelectric solid solutions from first-principles: Application to the structural properties of Pb(Zr0.5Ti0.5)O3 (2001) (1)
- Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study (2006) (1)
- Bloch-type domain walls in rhombohedral BaTiO (2012) (1)
- Magnetic charge and magnetoelectricity in hexagonal manganites and ferrites (2015) (1)
- Comparison of electromechanical properties of BaTiO3 between LAPW and a model Hamiltonian (2001) (1)
- Nonlinear Optical Response of Polar Semiconductors in the Terahertz Range (2005) (0)
- High-temperature phonon-mediated superconductivity in monolayer Mg2B4C2 (2021) (0)
- Surface theorem for the Chern-Simons magnetoelectric coupling (2016) (0)
- Optical properties of the HYDROVIEW intraocular lens (1995) (0)
- Structural Properties of Ferroelectric Perovskites (1998) (0)
- Gyrotropic magnetic effects in chiral metals (2016) (0)
- Orbital magnetization as a ground-state bulk property (2005) (0)
- Emergence and coupling of topological surface states in tunable TI-non TI heterostructures (2015) (0)
- Heavy Adatoms on Magnetic Surfaces: A Search for Chern Insulators (2013) (0)
- Calculation of the axion magnetoelectric coupling (2010) (0)
- Polar domains and domain walls in MoTe 2 with Weyl semimetallic and trivial semimetallic phases (2019) (0)
- Nonlinear optics of zincblende semiconductors in the terahertz regime: an ab-initio study (2006) (0)
- Quantum anomalous Hall effect at the interface between magnetic and topological crystalline insulators (2019) (0)
- First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO (2000) (0)
- Crystal Field Excitations in Raman Spectra of Pr-based Pyrochlores (2020) (0)
- Tight-binding Study of Compressed Solid Hydrogen (2000) (0)
- Publisher's Note: Dynamical magnetic charges and linear magnetoelectricity [Phys. Rev. B89, 064301 (2014)] (2014) (0)
- Probing the Ab-initio Fermi Surface Efficiently using Wannier Interpolation (2006) (0)
- Supplemental Materials for “Robust A-type order and spin-flop transition on the surface of the antiferromagnetic topological insulator MnBi2Te4” (2020) (0)
- First-Principles Calculation of Topological Invariants (2012) (0)
- Finite Temperature Properties of KTaO$_3$ Thin Films from First-Principles (2005) (0)
- Alternative approach to ab-initio NMR spectra for periodic systems (2007) (0)
- Optimally localized Wannier functions for composite energy bands. (1997) (0)
- Supplemental Materials for Tunable inverse topological heterostructure utilizing ( Bi 1-xInx ) 2 Se 3 and multi-channel weak-antilocalization effect (2016) (0)
- Possible Chern insulators based on novel ferromagnetic substrates (2015) (0)
- AN EFFICIENT SYNTHESIS OF (.+-.)-MUSCONE (1976) (0)
- PHYSICAL REVIEW B 98 , 245117 ( 2018 ) Surfaces of axion insulators (2018) (0)
- Computing the properties of ferroelectrics and magnetoelectrics in applied electric fields (2015) (0)
- Weyl semimetal emerging from LaBiTe$_3$-class topological insulators (2014) (0)
- Modeling Axion Insulators (2018) (0)
- B-site ordering in heterovalent A(BB')O 3 perovskite alloys (1998) (0)
- First-principles calculation of the full orbital magnetoelectric response (2011) (0)
- Mirror Chern numbers in the hybrid Wannier representation (2019) (0)
- Theoretical proposal and investigation of ferroelectric superlattices incorporating head-to-head and tail-to-tail 180$^\circ$ domain walls (2005) (0)
- Constrained polarization study of ferroelectric KNO$_3$ (2006) (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)
- Low-temperature properties of PZT solid solutions near the morphotropic phase boundary (2001) (0)
- Lattice dynamics and magnetic exchange interactions in GeCo2O4 : A spinel with S=12 pyrochlore lattice (2021) (0)
- Vortex interactions and formation of vortex networks in hexagonal YMnO$_3$ (2013) (0)
- Spontaneous defect formation on the polar surface of giant Rashba semiconductors BiTeX (2019) (0)
- J un 2 00 3 Anomalous enhancement of tetragonality in PbTiO 3 induced by negative pressure (2008) (0)
- Band alignment issues related to HfO 2 ∕ SiO 2 ∕ p-Si gate (2013) (0)
- First-Principles Study of the Vibrational Properties of Ferroelectric PbTiO_3. (1996) (0)
- Modulation doping in LaNiO 3 /SrIrO 3 superlattices from first principles (2018) (0)
- Efficient Ab-initio Calculation of the Anomalous Hall Conductivity of Fe by Wannier Interpolation (2006) (0)
- On aromatics based silyl monomers with high refractive index (2002) (0)
- Proximate Quantum Spin Liquid on Designer Lattice. (2021) (0)
- Proton transfer in ice (Chem. Phys. Letters 210 (1993) 279) (1994) (0)
- Inverse layer capacitance in perovskite oxide superlattices (2011) (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)
- B 98 , 195423 ( 2018 ) Trimer bonding states on the surface of the transition-metal dichalcogenide (2018) (0)
- Metric Tensor Formulation of the Strain Perturbation (2004) (0)
- Electrostatics of superlattices by first principles (2006) (0)
- First principles study of the structure and properties of lead indium niobate and its effect on relaxor based materials (2010) (0)
- Chern numbers on the Fermi surface of bcc iron (2015) (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)
- Head-to-head comparison of spectral properties of transition-metal oxides using DFT andbeyond-DFT methods (2019) (0)
- Local polarization discontinuities in perovskite superlattices via compensating heterointerfaces (2009) (0)
- Erratum: Full magnetoelectric response of Cr2O3 from first principles (Physical Review B (2012) 86 (094430) DOI:10.1103/PhysRevB.86. 094430) (2013) (0)
- Novel interface effect in CaTiO$_3$/BaTiO$_3$ superlattices (2010) (0)
- Obituary of David Langreth (1937-2011) (2011) (0)
- First-Principles Modeling of Multiferroic R Mn (2009) (0)
- Effective‐Hamiltonian Modeling of External Pressures in Ferroelectric Perovskites (2002) (0)
- Mott state in the deficient spinel GaV (2020) (0)
- Successive magnetic field-induced phase transition in a multiferroic hexagonal system up to 92 T (2014) (0)
- Large dynamical magnetic charges driven by exchange striction (2014) (0)
- \emph{Ab initio} polarization calculations for large systems using a Wannier center method (2010) (0)
- First-principles study of N defects in crystalline and amorphous SiO_2. (1997) (0)
- A composition for forming a solid implant in situ and the use of same (1991) (0)
- Spectral function database for correlated materials using beyond-DFT methods (2020) (0)
- Erratum: Canonical magnetic insulators with isotropic magnetoelectric coupling (Phys. Rev. B (2013) 88 (121106(R)) (2014) (0)
- First-principles study of magnetoelecric coupling in TbMnO$_3$ (2008) (0)
- {\it Ab initio} calculations of BaTiO$_3$, PbTiO$_3$ and SrTiO$_3$ (001) and (011) surfaces (2008) (0)
- Efficient Computation of Spontaneous Polarization Using Wannier Center Displacements (2017) (0)
- Electronic Polarization in the Ultrasoft Pseudopotential Formalism Typeset Using Revt E X (1998) (0)
- 2 J an 2 00 3 Firstprinciples Firstprinciples Firstprinciples Study of Electronic and Dielectric Properties of ZrO 2 and HfO 2 (0)
- First-principles theory of magnetically induced ferroelectricity in TbMnO (2009) (0)
- Tight-Binding Monte-Carlo Simulations of Dislocations in Silicon. (1997) (0)
- B 100 , 075428 ( 2019 ) Near-field infrared spectroscopy of monolayer MnPS (2019) (0)
- First-Principles of Theory of Ferroelectric and Piezoelectric Materials (2010) (0)
- Evolution of Weyl fermions along the polarity reversal paths in MoTe 2 (2019) (0)
- Vibrational Properties of van der Waals Materials (2019) (0)
- Publisher’s Note: Full magnetoelectric response of Cr2O3from first principles [Phys. Rev. B86, 094430 (2012)] (2013) (0)
- Supplementary materials for “Piezochromism in the magnetic chalcogenide MnPS3” (2020) (0)
- First-principles study of stability and vibrational properties of tetragonal PbTiO (1996) (0)
- Quantum Theory of the Electromechanical Response (2018) (0)
- First-principles calculation of the orbital magnetoelectric response (2002) (0)
- Charge transfer in iridate-nickelate superlattices (2020) (0)
- B 98 , 125133 ( 2018 ) Quantum theory of mechanical deformations (2018) (0)
- Unoccupied electronic structure of Al ( 111 ) 15 OCTOBER 1994-II (2011) (0)
- Compatible treatment of Berry-phase polarization and electric-field linear response (2001) (0)
- Nearly triple point topological phase in half-metallic GdN (2018) (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)
- First principles calculations at fixed dielectric displacement (2008) (0)
- Geometric-phase theory of coherent transport in insulators (2003) (0)
- A New Synthetic Quantum Spin Liquid Candidate CCO111 (2020) (0)
- Nonreciprocal directional dichroism effect in Ni 3 TeO 6 in the toroidal geometry (2020) (0)
- Colossal magnetoelectric effect in Co$_3$TeO$_6$ family of compounds (2014) (0)
- Quasistationary states of insulators in finite electric fields (2004) (0)
- Ab-initio molecular-dynamics simulation of amorphous ZrO_2: structural and dielectric properties (2003) (0)
- A theoretical study of the dynamical magnetic charge tensor in crystalline Cr$_2$O$_3$ (2013) (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)
- 1 9 Fe b 19 98 Ab-initio study of SrTiO 3 surfaces (0)
- Electronic correlation in nearly free electron metals with beyond-DFT methods (2021) (0)
- Tight-binding calculations of the orbital magnetization in chiral insulators (2005) (0)
- Orbital magnetoelectric response of insulating crystals (2010) (0)
- Strong Second Order Piezoelectric Effect in InGaAs/GaAs Nanostructures (2007) (0)
- Anomalous enhancement of tetragonality by negative pressure in PbTiO_3 (2003) (0)
- First-principles study of ÑBiScO 3 Ö 1¿x -ÑPbTiO 3 Ö x piezoelectric alloys (2003) (0)
- Lattice dielectric response of CdCu_3Ti_4O_12 and CaCu_3Ti_4O_12 from first principles (2003) (0)
- Biodegradable implant for the in situ formation (1989) (0)
- Reply to "Comment on `Canonical magnetic insulators with isotropic magnetoelectric coupling'" (2014) (0)
- First-principles study of the dynamical magnetic charge tensor (2013) (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)
- Interfacial Mott state in iridate-nickelate superlattices (2019) (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)
- Supplementary Material for “ Molecular Mott states in deficient spinel GaV 4 S 8 ” (2020) (0)
- Electronic and structural properties of the phase transitions in TaTe 2-x Se x (2019) (0)
- Theoretical study of ferroelectric KNO$_3$ (2007) (0)
- Theory of structural and dielectric properties of amorphous high-K dielectrics (2005) (0)
- Erratum: Mn2FeWO6: A New Ni3TeO6-Type Polar and Magnetic Oxide (Advanced Materials (2015) 27 (2177) DOI 10.1002/adma.201405244) (2016) (0)
- Non-hysteretic colossal magnetoelectric effect in a collinear antiferromagnet (2014) (0)
- First-principles effective Hamiltonian simulation on multiferroic RMn$_2$O$_5$ (2009) (0)
- First-principles simulations at constant electric polarization (2005) (0)
- Polar and Phase Domain Walls in Weyl Semimetallic MoTe 2 : New Paradigm for Topological Interfacial States (2020) (0)
- Dielectric tensors of high-k {\it Pbnm} perovskites from first principles (2009) (0)
- Structural instabilities in Pervskites: ab-initio calculation of the dynamical properties of ferroelectric PbTiO3 (1997) (0)
- A new planar defect in SiGe nanopillars (2021) (0)
- Humble planar defects in SiGe nanopillars (2021) (0)
- Prediction of phonon-mediated high-T C superconductivity in monolayer Mg 2 B 4 C 2 (2021) (0)
- Vibrational fingerprints of ferroelectric hafnia (2022) (0)
- 1 0 O ct 2 00 7 Ab initio calculations of BaTiO 3 and PbTiO 3 ( 001 ) and ( 011 ) surface structures (2021) (0)
- Interface composition and band alignment issues in high-K gate stacks (2003) (0)
- Polarization Selectivity of Aloof-Beam Electron Energy-Loss Spectroscopy in One-Dimensional ZnO Nanorods (2021) (0)
- Quantum effects in incipient ferroelectrics KTaO 3 and K(Ta_1-xNb_x)O_3 (2003) (0)
- Vibrational properties of CuInP2S6 across the ferroelectric transition (2022) (0)
- Band alignment issues related to HfO (2004) (0)
- Linear phonon-strain coupling in structural phase transitions: Stability of tetragonal PbTiO3 (1997) (0)
- First Principles Study of Flexoelectricity (2011) (0)
- Ab-initio Molecular Dynamics Study of Amorphous ZrO_2 (2002) (0)
- Distortions in charge-ordered LuFe$_2$O$_4$ (2007) (0)
- Electron-phonon coupling using many-body GW theory (2016) (0)
- Berry Phases and Curvatures in Electronic-Structure Theory. (2006) (0)
- Electronic and Electrochemical Study of Carbon-Halide Nanocomposites Combining Experiment and Modeling (2008) (0)
- Liu et al. reply. (1993) (0)
- Polarization discontinuities and compensation mechanisms at oxide-oxide interfaces (2011) (0)
- Magnetic phase transitions and spin density distribution in the molecular multiferroic system ${\rm GaV}_4{\rm S}_8$ (2020) (0)
- Semicore effects in gallium nitride (1995) (0)
- Cluster dynamical mean-field theory study of the deficient spinel chalcogenide GaV 4 S 8 (2018) (0)
- Biodegradable implants for in situ formation. (1989) (0)
- Supplemental Information: Magnetic Phase Transitions and Spin Density Distribution in the Molecular Multiferroic GaV4S8 System (2020) (0)
- Decay properites of Wannier and Wannier-like Functions (2001) (0)
- Energy-polarization behaviors of AA$'$BB$'$O$_6$ perovskites with double rock-salt order (2010) (0)
- First-principles calculations of flexoelectric coefficients (2013) (0)
- A first-principles study of enhancement of polarization with electric field in tetragonal PbTiO$_3$ (2009) (0)
- Linear to quadratic magnetoelectric effect in Fe langasite (2015) (0)
- High-energy nonreciprocal directional dichroism in a chiral magnet (2020) (0)
- a Theoretical Study of Defects in Amorphous Semiconductors. (1981) (0)
- The Monitor project: tracking the evolution of low mass and pre-main sequence stars (2007) (0)
- Theoretical study of electronic and structural phase transitions in MPS 3 with M = (Fe, Ni, Mn, Co) (2020) (0)
- First-principles study of high-field piezoelectricity in tetragonal PbTiO (2009) (0)
- Implants biodegradables formes in situ et methodes pour les obtenir (1989) (0)
- Development of Polymeric Films with Piezoelectrical Properties from Polypeptides; Low, Odd Nylons; or Polyureas. (1987) (0)
- An ab initio study of strained PZT films (2008) (0)
- Off-diagonal occupation numbers in local-density theory (1982) (0)
- A Study of Dislocations in Silicon using the Density Matrix Method (1996) (0)
- Magnetoelectricty in antiferromagnetic Ni$_3$TeO$_6$ with chiral and polar lattice (2015) (0)
- First-Principles Investigation of 180^circ Domain Walls in BaTiO_3. (1996) (0)
- Topological classification with Z2Pack (Conference Presentation) (2016) (0)
- Theory of topologically induced properties of surfaces and interfaces (2018) (0)
- Ab initio calculation of the orbital magnetization by Wannier interpolation (2011) (0)
- Using Hartree-Fock pseudopotentials in GW calculations (2010) (0)
- M agnetoelectric polarizability and axion electrodynam ics in crystalline insulators (2013) (0)
- Phonon spectrum of Pr2Zr2O7 and Pr2Ir2O7 as evidence of coupling of the lattice with electronic and magnetic degrees of freedom (2022) (0)
- Cd 3 As 2 : Dirac semimetal to Weyl semimetal (2020) (0)
- A k-space approach to finite electric fields in insulators (2002) (0)
- Band-Mott mixing hybridizes the gap in Fe2Mo3O8 (2021) (0)
- Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic Iridate IrTe$_{2}$ (2014) (0)
- Anomalous Residual Surface Conductivity in a Superconductor with Strong Spin-Orbit Coupling (2021) (0)
- Maximally-localized Wannier functions in molecules and periodic solids (1998) (0)
- Orbital-selective Mott phase and non-Fermi liquid in FePS3 (2022) (0)
- Searching for ferroelectricity and piezoelectricity in Heusler compounds using first-principles calculations (2011) (0)
- A ug 2 00 6 N onlinear optics ofIII-V sem iconductors in the terahertz regim e : an ab-initio study (2021) (0)
- Clamped-ion flexoelectricity from first principles (2019) (0)
- Magnetic circular dichroism and the orbital magnetization of ferromagnets (2007) (0)
- Fermi-Surface Evaluation of Anomalous Hall Conductivity using Wannier Interpolation (2007) (0)
- Weyl nodes in the bandstructure of bcc iron (2014) (0)
- First-Principles Theory of Local Dielectric and Piezoelectric Properties of Insulators (2011) (0)

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- University of California, Berkeley
- Harvard University
- Massachusetts Institute of Technology
- University of Florida
- Rutgers University
- Swarthmore College
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