Kiyoyuki Terakura

Kiyoyuki Terakura's AcademicInfluence.com Rankings

Kiyoyuki Terakura

Physics

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Physics

Kiyoyuki Terakura's Degrees

PhD Physics University of Tokyo

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Kiyoyuki Terakura'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

Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure (1998) (1921)
The Anomalous Hall Effect and Magnetic Monopoles in Momentum Space (2003) (684)
Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction (2008) (441)
X-ray absorption analysis of nitrogen contribution to oxygen reduction reaction in carbon alloy cathode catalysts for polymer electrolyte fuel cells (2009) (415)
Band theory of insulating transition-metal monoxides: Band-structure calculations (1984) (415)
Intergrain tunneling magnetoresistance in polycrystals of the ordered double perovskite Sr 2 FeReO 6 (1998) (378)
Charge-transport in tin-iodide perovskite CH3NH3SnI3: origin of high conductivity. (2011) (295)
Orbital-State-Mediated Phase-Control of Manganites (1999) (254)
KINETICS OF INITIAL LAYER-BY-LAYER OXIDATION OF SI(001) SURFACES (1998) (237)
Active sites and mechanisms for oxygen reduction reaction on nitrogen-doped carbon alloy catalysts: Stone-Wales defect and curvature effect. (2014) (229)
BACKBOND OXIDATION OF THE SI(001) SURFACE : NARROW CHANNEL OF BARRIERLESS OXIDATION (1998) (203)
Transition-metal monoxides: band or Mott insulators (1984) (196)
First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis (1998) (187)
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces (2001) (172)
First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction (2009) (164)
Magnetism of iron above the Curie temperature (1983) (148)
Generalized Slater-Pauling curve for transition-metal magnets (1983) (145)
ROLE OF COVALENT TIP-SURFACE INTERACTIONS IN NONCONTACT ATOMIC FORCE MICROSCOPY ON REACTIVE SURFACES (1997) (141)
Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111) (1998) (140)
A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors(Condensed matter : electronics structure and electrical, magnetic, and optical properties) (2008) (134)
Hydration of alkali ions from first principles molecular dynamics revisited. (2007) (134)
First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water. (2003) (126)
Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics. (2007) (125)
Band theory of the magnetic interaction in MnO, MnS, and NiO (1983) (120)
A general mechanism underlying ferromagnetism in transition metal compounds (2001) (119)
Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids? (1998) (118)
Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. (2000) (115)
Interplay between nitrogen dopants and native point defects in graphene (2011) (114)
Jahn-Teller distortion and magnetic structures in LaMnO{sub 3} (1997) (114)
Geometric and electronic structures of SiO2/Si(001) interfaces (2001) (112)
Water at supercritical conditions: A first principles study (2001) (110)
Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water. (2004) (100)
First-principles study on electronic structures and phase stability of MnO and FeO under high pressure (1999) (100)
Electronic structure of N-doped graphene with native point defects (2012) (98)
X-ray photoemission spectroscopy analysis of N-containing carbon-based cathode catalysts for polymer electrolyte fuel cells (2011) (93)
Role of the Zeolitic Environment in Catalytic Activation of Methanol (1999) (88)
Initial stages of oxidation of (100) and (110) surfaces of iron caused by water (2001) (84)
Magnetism of amorphous metal-metal alloys (1983) (82)
Origin of the stability of Ge(105) on si: a new structure model and surface strain relaxation. (2002) (79)
Orbital and magnetic orderings in localized t 2 g systems, YTiO 3 and YVO 3 : Comparison with a more itinerant e g system LaMnO 3 (1998) (78)
Total energy of solids: An exchange and random-phase approximation correlation study (2002) (78)
A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Nickel (1971) (76)
Partial densities of states in amorphous Pd 0.81 Si 0.19 (1979) (75)
Characterization of Metamorphic Phases of Ba2YCu3O9-δ (1987) (73)
A theory of Fano effects in the electronic structure of d band metals and alloys (1977) (73)
Band-structure calculations for boron nitrides with three different crystal structures (1987) (69)
Imaging of all dangling bonds and their potential on the Ge/Si105 surface by noncontact atomic force microscopy. (2004) (68)
Machine learning reveals orbital interaction in materials (2017) (66)
Ab initiocalculations of electric-field-induced stress profiles for diamond/c−BN(110) superlattices (2007) (66)
First-Principles Study of Magnetocrystalline Anisotropy and Magnetization in NdFe12, NdFe11Ti, and NdFe11TiN (2014) (64)
Effective single-particle potentials for MnO in light of interatomic magnetic interactions: Existing theories and perspectives (1998) (63)
Two-Electron Oxygen Reduction on Carbon Materials Catalysts: Mechanisms and Active Sites (2017) (62)
Implications of band-structure calculations for high-Tc related oxides (1988) (62)
Hyperfine field of positive muon in ferromagnetic nickel (1979) (60)
Structural distortion and magnetism in transition metal oxides: crucial roles of orbital degrees of freedom (2002) (60)
Electronic origin of the surface reconstruction of the (001) surface of Cr, Mo and W (1981) (58)
Dissociative adsorption of formic acid and diffusion of formate on the TiO2(110) surface: the role of hydrogen (2000) (57)
Enhanced Catalytic Activity of Carbon Alloy Catalysts Codoped with Boron and Nitrogen for Oxygen Reduction Reaction (2010) (57)
Magnetic Phase Diagram of Ca_2-xSr_xRuO4 Governed by Structural Distortions (2001) (57)
Indirect contribution of transition metal towards oxygen reduction reaction activity in iron phthalocyanine-based carbon catalysts for polymer electrolyte fuel cells (2012) (57)
Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions (2009) (57)
Molecular orbital calculation of biomolecules with fragment molecular orbitals (2009) (56)
Theoretical evidence for a new ultra-high-pressure phase of SiO2 (1988) (56)
Total energy method from many-body formulation. (2002) (56)
Electronic origin of the surface reconstruction and relaxation of the (001) surface of Mo and W (1981) (55)
Ab Initio Electronic-Structure Calculations for α-(BEDT-TTF)2I3 (2006) (53)
Zone Boundary Softening of the Spin-Wave Dispersion in Doped Ferromagnetic Manganites (1999) (52)
MAGNETIC SPIN ORIGIN OF THE CHARGE-ORDERED PHASE IN MANGANITES (1999) (51)
Hsc70 ATPase: an insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction. (2006) (51)
Inverse versus normal NiAs structures as high-pressure phases of FeO and MnO (1997) (50)
First-principles investigation of tip-surface interaction on a GaAs(110) surface: Implications for atomic force and scanning tunneling microscopies (1999) (50)
First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn (2016) (49)
Possible Oxygen Reduction Reactions for Graphene Edges from First Principles (2014) (48)
Protonated hydrogen clusters (1997) (48)
Jahn-Teller distortion and magnetic structure in LaMnO 3 : A first-principles theoretical study with full structure optimizations (2010) (46)
ANOMALOUSLY LARGE THERMAL EXPANSION AT THE (0001) SURFACE OF BERYLLIUM WITHOUT OBSERVABLE INTERLAYER ANHARMONICITY (1998) (46)
ORBITAL AND CHARGE ORDERING IN PR1-XCAXMNO3(X=0 AND 0.5) FROM THE AB INITIO CALCULATIONS (1996) (46)
Defect States Induced by Oxygen Vacancies in Cubic SrTiO3: First-Principles Calculations (2010) (45)
Static dielectric response and born effective charge of BN nanotubes from ab initio finite electric field calculations (2007) (44)
First principles calculation of thermodynamic properties of noble-metal alloys (1988) (43)
A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Copper (1976) (43)
Theory of Fano effects in an Aharonov-Bohm ring with a quantum dot (2004) (43)
A theoretical study of the nuclear spin-lattice relaxations of HCP transition metals (1982) (42)
Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111) (1999) (41)
Dynamical observation of the catalytic activation of methanol in zeolites (1998) (40)
A Calculation of the Electronic Structure of an Interstitial and a Substitutional Impurity Atom of Boron in Ferromagnetic Nickel (1979) (40)
Density and temperature dependence of proton diffusion in water: a first-principles molecular dynamics study. (2005) (40)
Electronic and magnetic properties of La 2 FeCrO 6 : Superexchange interaction for a d 5 -d 3 system (2001) (40)
First-principles study of the rectifying properties of Pt / TiO 2 interface (2009) (40)
First-principles study of short range order and instabilities in AuCu, AuAg and AuPd alloys (1991) (39)
First-principle analysis of the dissociative adsorption of formic acid on rutile TiO2(110) (2000) (39)
A calculation of the electronic structure of an impurity atom of a non-transition element in ferromagnetic iron (1976) (39)
Structure and electronic property of Si(100)/SiO 2 interface (1999) (38)
Adsorption and desorption of NO and CO on a Pt(111)Ge surface alloy (1996) (38)
Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx (1996) (38)
Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes: First-Principles Molecular Dynamics Simulations of a Fully Hydrated Model System. (2005) (38)
Hyperfine fields and spin-lattice relaxation of impurity nuclei in ferromagnetic transition metals (1981) (38)
Catalytic role of metal ion in the selection of competing reaction paths: a first principles molecular dynamics study of the enzymatic reaction in ribozyme. (2002) (38)
Spin canting in three-dimensional perovskite manganites (2001) (38)
Role of residual transition-metal atoms in oxygen reduction reaction in cobalt phthalocyanine-based carbon cathode catalysts for polymer electrolyte fuel cell (2011) (36)
Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges. (2013) (36)
Local and non-local spin susceptibilities of transition metals (1982) (36)
Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene (2011) (35)
Systematic Variation of Hyperfine Field and Relaxation Time of Impurity Nuclei in Ferromagnetic Nickel. I. Case of Substitutional Heavy Nuclei (1980) (34)
Nitrogen as the best interstitial dopant among X =B , C, N, O, and F for strong permanent magnet NdFe 11 Ti X : First-principles study (2015) (34)
Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions (2017) (33)
Effect of tip morphology on image formation in noncontact atomic force microscopy: InP(110) (2001) (33)
First-principles simulation of atomic force microscopy image formation on a GaAs(110) surface: Effect of tip morphology (2001) (33)
First-principles molecular dynamics study of alkali-metal adsorption on a Si(001) surface (1993) (32)
GWquasiparticle band structure ofYH3 (2000) (32)
Erratum: “Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO3/SrTiO3 Thin Films Based on Ab initio Calculations” (2008) (32)
Erratum: “Ab Initio Electronic Structure Calculation for Single-Component Molecular Conductor Au(tmdt)2 (tmdt = Trimethylenetetrathiafulvalenedithiolate)” (2005) (31)
Theory of the electronic origin of the surface reconstruction of the (001) surface of Mo and W (1979) (31)
The Approximate Expression of Green's Function for the Calculation of Electronic Structure in Metals and Alloys (1969) (31)
PROTON-INDUCED PLASTICITY IN HYDROGEN CLUSTERS (1997) (30)
First-principles study of spontaneous polarization in tetrathiafulvalene-p-chloranil (TTF-CA) (2010) (30)
SIMULATION OF TIP-SURFACE INTERACTIONS IN ATOMIC FORCE MICROSCOPY OF AN INP(110) SURFACE WITH A SI TIP (1999) (30)
A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Transition Metals –The Nuclear Spin-Lattice Relaxation Time of an Impurity Atom (Al and Cu) in Pd– (1973) (29)
Theoretical analysis of magnetic coupling in sandwich clusters V_n(C_6H_6)_{n+1} (2007) (29)
Orbital Dependent Phase Control in Ca2-xSrxRuO4 (2004) (29)
Crystal structures and physical properties of single-component molecular conductors consisting of nickel and gold complexes with bis(trifluoromethyl)tetrathiafulvalenedithiolate ligands (2005) (29)
Effect of Nitrogen Doping on the Migration of the Carbon Adatom and Monovacancy in Graphene (2015) (28)
Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation(Condensed matter: electronic structure and electric, magnetic, and optical properties) (2008) (28)
Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction (2011) (28)
Resonance Orbital, Off-Resonance Orbital and Pseudo-Greenian (1970) (28)
Distribution of magnetic moments near the Fe-V interface: band-structure calculation and local-environment effect (1984) (27)
Hyperfine fields in transition metals (1981) (27)
Ziegler Natta heterogeneous catalysis by first principles computer experiments (1999) (27)
Methanol in microporous materials from first principles (1999) (26)
Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models (2002) (26)
Convergent recursive O(N) method for ab initio tight-binding calculations (2001) (25)
First-principles calculation of heats of formation for Au-Cu, Au-Pd and Au-Ag alloys with thermal vibration effects (1993) (25)
Structural transformation of methane hydrate from cage clathrate to filled ice (2003) (25)
A Possible Origin of Carrier Doping into DNA (2004) (25)
Atomic arrangement of alkali adatoms on the Si(001)−2 × 1 surface (1991) (23)
Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites. (2001) (23)
Optical investigations of the charge gap in orbital-ordered La 1/2 Sr 3/2 MnO 4 (1999) (23)
QUANTITY MEASURED IN FREQUENCY-SHIFT-MODE ATOMIC-FORCE MICROSCOPY : AN ANALYSIS WITH A NUMERICAL MODEL (1999) (23)
Calculation of elastic constants of BCC transition metals: tight-binding recursion method (1984) (23)
Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2 (2010) (23)
Rebonded SB step model of Ge/Si(105)1×2: A first-principles theoretical study (2002) (22)
Static structure and dynamical correlations in high pressure H2S (1999) (22)
Relativistic Dynamical Theory of Electron Diffraction (1966) (22)
Theory of hyperfine interactions in metals (2013) (22)
First principles study of thermal decomposition of alkyl–gallium and tertiary butylarsine (2000) (22)
Interatomic Potential and Structural Stability (1993) (22)
First-Principles Study of Structural and Magnetic Properties of R(Fe,Ti)12 and R(Fe,Ti)12N (R = Nd, Sm, Y) (2015) (22)
Systematic Variation of Hyperfine Field and Relaxation Time of Impurity Nuclei in Ferromagnetic Nickel. II. Case of Light Nuclei (1980) (22)
Single-Component Molecular Metals as Multiband π-d Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties) (2008) (22)
Anisotropic optical conductivities due to spin and orbital ordering in LaVO3 and YVO3: First-principles studies (2002) (21)
Theoretical study of orbital ordering in YTiO3 (1997) (21)
Structural phase transition on Si(001) and Ge(001) surfaces (1995) (21)
Covalent ferroelectricity in hydrogen-bonded organic molecular systems (2006) (21)
Novel mixture model for the representation of potential energy surfaces. (2016) (21)
Electronic band structure of YBa2Cu4O8 (1990) (20)
Spin, charge, and orbital ordering in La0.5Sr1.5Mno4. (2001) (20)
Electronic band structure and lattice distortion in perovskite transition-metal oxides (1997) (19)
Global search for low-lying crystal structures using the artificial force induced reaction method : A case study on carbon (2017) (19)
An analysis of the spin-lattice relaxation of cubic transition metals (1981) (19)
Abnormal quasiparticle shifts inCaB6 (2002) (18)
Spin and orbital polarizations around oxygen vacancies on the (001) surfaces of SrTiO3 (2000) (18)
Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials (2018) (18)
Desorption of SiO molecule from the Si(100) surface (2001) (18)
Breaking the scaling relations for oxygen reduction reaction on nitrogen-doped graphene by tensile strain (2018) (18)
Analysis of atomic configuration near the interface in the vacuum-deposited Fe-V system (1985) (17)
Transition‐metal monoxides: Itinerant versus localized picture of superexchange (1984) (17)
Surface magnetic phase diagram of tetragonal manganites (2001) (17)
CORRIGENDUM: An analysis of the spin-lattice relaxation of cubic transition metals (1984) (17)
First-principles studies of tip-sample interaction and STM-AFM image formation on TiO 2 ( 110 ) − 1 × 1 and TiO 2 ( 110 ) − 1 × 2 surfaces (2002) (16)
Initial oxide-growth process on the Si(100) surface (1999) (16)
A Calculation of the Electronic Structure of Palladium Containing an Impurity : Spin Paramagnetic Susceptibility (1979) (16)
Orbital magnetism in FeO (1998) (16)
A Calculation of the Electronic Structures of Thin Films of Nickel and Iron with a Tight-Binding Model (1975) (16)
Si 2p core-level shifts at the As/Si(001) and Sb/Si(001) surfaces (1997) (15)
Orbital physics in ruthenates: first-principles studies (2005) (15)
Pressure-induced structural and chemical changes of solid HBr (1999) (15)
Tip–surface interactions in noncontact atomic force microscopy on reactive surfaces (2000) (14)
Mechanism of covalency-induced electric polarization within the framework of maximally localized Wannier orbitals (2015) (14)
Spin-polarized field emission from Ni(001) and Ni(111) surfaces (2006) (14)
Jahn-Teller distortion and magnetic structures in LaMnO3 (1998) (14)
Probing carbon edge exposure of iron phthalocyanine-based oxygen reduction catalysts by soft X-ray absorption spectroscopy (2013) (14)
Localized versus itinerant character of d electrons in NiS: Photoemission spectroscopic study (1987) (14)
Phase diagram of LaVO_3 under epitaxial strain: Implications for thin films grown on SrTiO_3 and LaAlO_3 substrates (2010) (14)
Energy-band analysis of ordered Fe and Co compounds: Implications for amorphous ferromagnets (1984) (14)
The electronic structure of non-transition element impurity atoms in iron and nickel (1977) (14)
Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr (1998) (14)
Electronic structure of the alkali-metal overlayers on the π-bonded Si(111)2×1 surface (1986) (13)
Calculation of magnetic moment distributions in multilayered films (1983) (13)
PLANE-WAVE-BASIS PSEUDOPOTENTIAL CALCULATIONS OF THE SURFACE RELAXATIONS OF TI(0001) AND ZR(0001) (1997) (13)
Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110) (1999) (13)
Study on the oxygen adsorption property of nitrogen-containing metal-free carbon-based cathode catalysts for oxygen reduction reaction (2012) (13)
Data-driven exploration of new pressure-induced superconductivity in PbBi2Te4 (2018) (13)
Systematic Variation of Hyperfine Field and Relaxation Time of Substitutional Impurity Nuclei in Ferromagnetic Iron (1981) (12)
First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst (2001) (12)
First-principles calculations for the magnetic phase diagram in electron-doped CaMnO 3 under compressive and tensile strains (2010) (12)
STM–AFM image formation on TiO2(1 1 0) 1×1 and 1×2 surfaces (2002) (12)
First-Principles Electronic-Structure Study for Organic Ferroelectric Tetrathiafulvalene– p-Bromanil (2010) (12)
GW quasiparticle band structure of CaB6 (2002) (12)
Relativistic correction of the contact interaction in the nuclear spin-lattice relaxations of HCP transition metals (1983) (12)
Surface topography of theSi(111)−7×7reconstruction (2000) (12)
Focus on materials genome and informatics (2017) (11)
Stability and electronic structure of Ge(1 0 5)1 × 2: a first-principles theoretical study (2005) (11)
Density of States of fcc d Band of Thin Films (1973) (11)
Computational study of positron annihilation parameters for cation mono-vacancies and vacancy complexes in nitride semiconductor alloys (2019) (11)
Exotic Ferroelectricity in Tetrathiafulvalene-p-Chloranil: Anomalous Effective Charges and a Picture in the Framework of Maximally Localized Wannier Orbitals (2014) (11)
Structural and vibrational properties of added-row reconstructions on O/Cu(110) and O/Ag(110) surfaces (1999) (11)
Atomic and molecular processes on Si(001) and Si(111) surfaces (1997) (10)
Frequency shift and energy dissipation in non-contact atomic-force microscopy (2000) (10)
Ab Initio Calculation of Phase Stability of Noble-Metal Alloys (1991) (10)
Comments on calculation of surface reconstruction of Mo (001) and W (001) (1984) (10)
Theoretical studies of the electronic and optical properties of permethyl‐oligosilanes (1996) (10)
Hydrogenation-induced structural evolution of small silicon clusters: The case of Si6Hx+ (1998) (9)
Fano effect and hyperfine field of a non-transition impurity in ferromagnetic transition metals (1979) (9)
An analysis of phonon anomalies due to d-band effects in transition metal compounds -effects of electron-phonon matrix elements (1978) (9)
Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters : Ways to Design Molecular Magnets(Atomic and molecular physics) (2008) (9)
Interplay between Oxidized Monovacancy and Nitrogen Doping in Graphene (2014) (9)
Magnetism, Orbital Ordering and Lattice Distortion in Perovskite Transition-Metal Oxides (2007) (8)
A Possible Ground State and Its Electronic Structure of LaFeAsO (2008) (8)
Electronic Origin of Distortion of Oxygen Octahedron in (La1-xMx)2CuO4 with M=Ca, Sr and Ba (1987) (8)
Data-driven Exploration of New Pressure-induced Superconductivity in PbBi$_2$Te$_4$ with Two Transition Temperatures (2018) (8)
Nuclear Magnetic Resonance of V in PdV and Sc in PdSc and PtSc –Experiment and Theory– (1974) (8)
Strong ferromagnetism and weak antiferromagnetism in double perovskites : Sr 2 Fe M O (2001) (8)
NMR Chemical Shifts of 15N-Bearing Graphene (2014) (7)
Electronic States of Single-Component Molecular Conductors [M(tmdt)2] (2013) (7)
Electronic band structure of La1 − xBaxMnO3 (1995) (7)
Structure and dynamics of atomic hydrogen on NiAl(110) (2002) (7)
24aYF-10 Spin-canting in lightly electron-doped CaMnO_3 (2012) (7)
Electronic Band Structures of LaMO3 (M = Ti, V, Cr,..., Ni, Cu) in the Local Spin-Density Approximation (1995) (7)
Successful and unsuccessful stories of first-principles calculations for transition-metal oxides (2002) (7)
Data-driven exploration for pressure-induced superconductors using diamond anvil cell with boron-doped diamond electrodes and undoped diamond insulating layer (2020) (7)
Ab initio electronic structure study for TTF-TCNQ under uniaxial compression (2004) (7)
(DI-DCNQI)2CU AS A UNIQUE MEMBER OF THE DCNQI-CU FAMILY : A THEORETICAL STUDY OF HIGH-PRESSURE PHASES (1997) (6)
Photoelectron spectra of YBa2Cu3Ox (x=6.9 and 6.0) (1989) (6)
Structures and Physical Properties of Highly Conducting Single-Component Molecular Conductors Containing Se Atoms (2009) (6)
Orbital Degeneracy and Magnetism of Perovskite Manganese Oxides (2003) (6)
Total energy from the many-body perturbation approach with a model spectral function: An application to simple metals (2001) (6)
Crystal Growth, Structural Analysis, and Pressure-Induced Superconductivity in a AgIn5Se8 Single Crystal Explored by a Data-Driven Approach. (2019) (6)
First-principles calculation of L10-disorder transition temperature for Au-Pd alloy (1990) (6)
Self-Interaction-Corrected Local-Spin-Density-Functional Theory for Strongly Correlated Electron Systems (1992) (6)
Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr (2000) (5)
Electronic structure calculations for high-Tc oxides (1987) (5)
Orbital and charge orderings and magnetism in perovskite-type transition-metal oxides (1999) (5)
Non-collinear magnetism in distorted perovskite compounds (1997) (5)
Large Timesteps in First-Principles Molecular Dynamics Simulations (2001) (5)
Single-Component Molecular Metals as Multiband \pi-d Systems (2008) (5)
Phase stability and magnetic property of LaCo1 − xNixO3 (1995) (5)
Aryasetiawan, Miyake, and Terakura Reply: (2003) (5)
Car-Parrinello Simulation of Water at Supercritical Conditions (2000) (5)
Hydrogen-induced instability of the Ge(105) surface. (2005) (5)
Recreation of the periodic table with an unsupervised machine learning algorithm (2019) (5)
Defect States Due to Silicon Dangling Bonds at the Si(100)/SiO 2 Interface and the Passivation by Hydrogen Atoms (1999) (4)
Contrast mechanism in non-contact AFM on reactive surfaces (1998) (4)
Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO_3/SrTiO_3 Thin Films Based on Ab initio Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties) (2008) (4)
STRUCTURAL AND ELECTRONIC PROPERTIES OF SI1-XCX ALLOYS AND THE BAND ALIGNMENT IN SI1-XCX/SI(001) HETEROSTRUCTURE (1999) (4)
Data-driven Exploration of Pressure-Induced Superconductivity in AgIn$_{5}$Se$_{8}$ (2019) (4)
Frontiers in electronic materials : a collection of extended abstracts of the nature conference frontiers in electronic materials, June 17th to 20th 2012, Aachen, Germany (2012) (4)
Effect of tip morphology on AFM images (2001) (3)
A note on the solubility and the heat of solution of impurities in BCC transition metals (1977) (3)
Description Phase diagram of LaVO3 under epitaxial strain: Implications for thin films grown on SrTiO3 and LaAlO3 substrates (2011) (3)
The Hyperfine Field of the Positive Muons in the Ferromagnetic Transition Metals (1983) (3)
The C-type defect on Si(001) as a hydrogen-vacancy complex (1999) (3)
A regression-based feature selection study of the Curie temperature of transition-metal rare-earth compounds: prediction and understanding (2017) (3)
Electron-phonon matrix element: Friedel sum rule and modified rigid-muffin-tin approximation (1985) (3)
Hydrogenation Effects on Structures of Silicon Clusters (1995) (3)
Experimental Observation of Pressure-Induced Superconductivity in Layered Transition-Metal Chalcogenides (Zr,Hf)GeTe4 Explored by a Data-Driven Approach (2020) (2)
Local-density band structure of Y-Ba-Cu oxides (1991) (2)
Publisher's Note: Jahn-Teller distortion and magnetic structure in LaMnO 3 : A first-principles theoretical study with full structure optimizations [Phys. Rev. B 82 , 045124 (2010)] (2010) (2)
Important Descriptors and Descriptor Groups of Curie Temperatures of Rare-earth Transition-metal Binary Alloys (2018) (2)
Systematic structures in the K emission bands of the 3d metals (1983) (2)
First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System. (2002) (2)
Optical Investigations of Charge Gap in Orbital Ordered La1/2Sr3/2MnO4 (2008) (2)
Convergent recursive O(N) calculations for ab initio tight-binding (2001) (2)
Maximally localized Wannier function within linear combination of pseudo-atomic orbital method: Implementation and applications to transition-metal-benzene complex (2009) (2)
Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations (2012) (2)
Atomic and Electronic Properties of Small Hydrogenated Silicon Clusters: Si 6 H 2 m and Si 6 H + 2 m +1 (1996) (2)
Machine learning reveals orbital interaction in crystalline materials (2017) (2)
Theory of initial oxidation stages on Si(100) surfaces by spin-polarized generalized gradient calculation (1995) (2)
A systematic study of relationship between the Fe–As network and electronic structures of SrFe2As2 (2010) (2)
Theoretical Analysis of Magnetic Coupling in Sandwich Clusters V_n(C_6H_6)_ (Atomic and molecular physics) (2008) (2)
First-Principles Study of Polarizability Distributions for LaAlO3/SrTiO3 Superlattices (2010) (2)
First‐principles calculations of spontaneous polarization for TTF‐QBrCl3 (2012) (2)
Structure models of the “c-type” defect on si(001) (1996) (2)
Hydrogen Bonding of Hydrogen Halides and Its Pressure Dependence (2000) (1)
Structures and Electronic States of Si/SiO2 Interface (1999) (1)
Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach (2017) (1)
PRESSURE-INDUCED STRUCTURAL CHANGES OF HBR (1999) (1)
Acceleration of the First-Principles Calculations with Population Analysis (2002) (1)
Dielectric Response and Born Dynamic Charge of BN Nanotubes from Ab Initio Finite Electric Field Calculations (2007) (1)
Simulations for structural properties and crystal growth on Si(001) surface (1996) (1)
30aXE-4 First-principles studies of STM-AFM image formation on TiO_2(110)-1×1 and 1×2 surfaces (2001) (1)
Analysis of Electronic Polarization of Tetragonal BaTiO 3 (2015) (1)
Alkali-Metal Adsorption on the Si(001) Surface (1993) (1)
Characterization of the High T_c Superconductor (Ba_ Y_ )CuO_ (1987) (1)
GW study of half-metallic electronic structure of La 0 . 7 Sr 0 . 3 MnO 3 (2002) (1)
First principles calculation of c/a for first kind antiferromagnets (1996) (1)
Hydrogen Elimination and Solid‐State Reaction in Hydrogen‐Bonded Systems under Pressure: The Case of HBr. (2001) (1)
Electronic Structures of Non-Pt Carbon Alloy Catalysts for Polymer Electrolyte Membrane Fuel Cells Revealed by Synchrotron Radiation Analyses (2011) (1)
Structural Phase Transition on the W(001) Surface (1992) (1)
First-Principles Electronic-Structure Study for TTF-TCNQ under Hydrostatic Pressure (2010) (1)
First-Principles Electronic Theory on a Possible High-Pressure Phase of Silica (1990) (1)
First-Principles-Molecular-Dynamics Method and Its Application to the Studies of Clean and Alkali-Metal Adsorbed Si (001) Surfaces (1993) (1)
Structures and energetics of Si6Hx and Si6H+x clusters (1997) (1)
Erratum: "Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation" [J. Phys. Soc. Jpn. 77, 024702 (2008)] (2014) (1)
Chemical Interaction in NC-AFM on Semiconductor Surfaces (2002) (1)
K Emission Band of Ferromagnetic Ni (1982) (1)
Characterization of the High Tc Superconductor (Ba0.7Y0.3)CuO3-δ (1987) (1)
Electronic Structure and Excitations of Metal Overlayer on Semiconductor Surfaces (1989) (1)
Electronic structure calculation and materials science. (1987) (0)
First Principles Simulations of Nanoindentation and Atomic Force Microscopy on Silicon Surfaces (1995) (0)
THEORETICAL STUDY ON BAND-GAP CHARACTER OF (Si)m/(Ge)n STRAINED SUPERLATTICES (1991) (0)
Phenomenological Calculation of Thermodynamic Properties in Cu-Au Disorder Phase (1986) (0)
Development of new pavement base course material using high proportion of steelmaking slag properly combined with air-cooled and granulated blast furnace slags (1989) (0)
An Application of the Car-Parrinello Method to a Study of Alkali-Metal Adsorbed Si(001) Surface (1992) (0)
Theories on metallic superlattices (1987) (0)
A NEW APPROACH TO THE AB INITIO CALCULATION OF ELECTRONIC STRUCTURE OF TRANSITION METALS AND THEIR ALLOYS (1971) (0)
Low-temperature Spin Dynamics of Doped Manganites: Roles of Mn-t 2g and E G and O-2p States Typeset Using Revt E X (2008) (0)
3p-J-11 Electronic Structure of Pt(111)-Ge Surface Alloy and NO Adsorption (1996) (0)
First-principles calculation of polarizability in ( LaAlO 3 ) n / ( SrTiO 3 ) n ( n = 1-5 ) superlattices (2010) (0)
Growth Mechanism of Si Dimer Rows on Si(001) (1995) (0)
Orbital-state-mediated phase-control of manganites as demonstrated by first-principles calculations (2000) (0)
Electronic Structure of La_2CuO_4 : IV. Theories (1988) (0)
First-principles theoretical study on the atomic and electronic structures of(DI-DCNQI)_2Cu under high pressure (1996) (0)
From Analysis to Prediction, from Prediction to Design: —Materials Informatics—@@@—マテリアルズ・インフォマティクス— (2015) (0)
30a-PS-8 First principles spin-polarized GGA calculation on oxidation of Si(001) surfaces (1995) (0)
Examples of Using the VPP 500 in JRCAT v (1997) (0)
First Principles Studies of Electronic Structure and Mechanical Properties of Metallic Alloys (1994) (0)
5p-D-9 Application for constant pressure problems by using the first Principles MD method (1994) (0)
Oxygen Adsorption Characteristics of Nitrogen-Doped Graphite Revealed By N 1s X-Ray Absorption Spectroscopy (2013) (0)
In Operando Soft X-Ray Emission Spectroscopy of Iron Phthalocyanine-Based Oxygen Reduction Catalysts for Polymer Electrolyte Fuel Cells (2013) (0)
25aYG-4 First-principles calculations of local electronic polarizabilities on LaAlO_3/SrTiO_3 superlattices (2009) (0)
An Introduction to an Electronic Theory of Metallic Cohesion (1983) (0)
Optimum Adsorption Sites and Electronic Structure of Alkali-Adsorbed Si(001) Surfaces (1992) (0)
Simulation of Initial Stages of the Methanol to Gasoline Process in Acidic Zeolites (2000) (0)
Electronic Structure Analysis for Proteins on the FMO Method (2009) (0)
Molecular Dynamics Simulations for Molecular Beam Epitaxy (1990) (0)
Electronic structure and superexchange interaction in La_2FeCrO_6 (2001) (0)
30a-ZD-11 Adsorption of Al and Ga on Si(100) Surface (1991) (0)
Present Status of the First-Principles Electronic Structure Calculations for the Strongly Correlated Transition-Metal Oxides (1999) (0)
First principles study of doping effects in NdFe$_{11}$Ti permanent magnet compound (2015) (0)
On charge and orbital ordering (2002) (0)
Surface topography of Si(111)–7×7 reconstruction: first-principles investigations (2001) (0)
29p-G-12 Proton Induced Plasiticity in Hydrogen Clusters (1997) (0)
Materials Research by Information Integration: from analysis-type research to exploration-type one (2016) (0)
Electronic structure of superconducting oxide-effect of non-metallic elements (1987) (0)
Physics Meets Mineralogy: First-Principles Theoretical Study of the High-Pressure Phases of MnO and FeO: Normal and Inverse NiAs Structures (2000) (0)
Overview of Material Research by Information Integration Initiative ( MI 2 I ) (2016) (0)
Technical Report of ISSP Ser. A: Number 2662 (1993) (0)
Non-collinear magnetism in distorted perovskite compounds 3 (0)
Interfacial Structures of SiO2/Si (1998) (0)
Localized Orbital Approach to Carbon Clusters (1987) (0)
29a-L-10 Orbital Magnetism in Band Structure Calculations (1997) (0)
:An Impurity of Non-Transition Element (1981) (0)
Observation of all dangling bond states and potential variation among them by noncontact atomic force microscopy (2005) (0)
Mechanisms of Oxygen Reduction Reactions for Carbon Alloy Catalysts via First Principles Molecular Dynamics (2015) (0)
Prediction of Crystal Structures with First Principles Calculations (2002) (0)
Roles of Iron in Metal-Phthalocyanine Based Carbon Alloy Catalysts for Polymer Electrolyte Fuel Cells Investigated by X-Ray Absorption Spectroscopy (2010) (0)
First-principles study of chemical reactions at metal surfaces (2000) (0)
31p-PSA-12 Electronic structure of Mn by use of GGA (1993) (0)
Double-exchange model for bilayered manganites (2001) (0)
Ab Initio Molecular Dynamics Study of Al, Ga and Si Adsorption on the Si(001) Surface (1993) (0)
Atomistic simulation of Si oxidation (1999) (0)
Canted Antiferromagnetism in Electron-Doped CaMnO$_3$ under Epitaxial Strain (2013) (0)
First-principles electronic strucure calculations for (anti-) ferroelectric Materials (1995) (0)
Computational physics in 20th century and its future-from "computer simulations"in condensed matter physics to "computational physics"- (2000) (0)
The d states in transition metals and alloys (Proceedings Int. Symposium Japan Oct.29-Nov.3 1978) (1978) (0)
Attempts to Go beyond the Local-Spin-Density Approximation in the Density-Functional Formalism (1993) (0)
Surface and Interface of Double Oxides. Present and Future of Surfaces of Double Oxides Viewed from Theorist's Angle. (2000) (0)
Erratum: Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO3/SrTiO3 Thin Films Based on Ab initio Calculations [J. Phys. Soc. Jpn. 77 (2008) 104706] (2009) (0)
Anisotropic Behavior of Permittivity of Tetragonal-phase BaTiO3 :A First-Principles Study (2008) (0)
Soft X-ray Absorption Spectroscopy of Carbon Alloy Catalysts for Oxygen Reduction Reaction (2010) (0)
The GW approximation: Theory and application to YH3 (2000) (0)
Electron theory of interstitial dopant dependence of magnetic properties in NdFe11TiX (X= B, C, N, O, F) (2015) (0)
Spin-Canting Mediated Metallic State in Lightly Electron-Doped CaMnO 3 (2012) (0)
Oxygen Reduction Reaction Activity and Chemical Structure of Fe-contained Carbon Alloy Cathode Catalyst for PEFC (2009) (0)
Synchrotron Radiation Analyses of Residual Cobalt in Carbon Alloy Cathode Catalysts for Polymer Electrolyte Fuel Cells (2009) (0)
29p-T-4 Thermal expansion of the Be(0001)surface (1997) (0)
Lattice Distortion and Magnetism of LaMnO 3 perovskite (1996) (0)
Electronic Structure Calculations for High-T_c Oxides : IV. Theories (1988) (0)
Theoretical study of nuclear spin lattice relaxation in hcp transition metals (1983) (0)
Characteristics of Oxygen Adsorption on Nitrogen Doped HOPG Revealed by X-ray Absorption Spectroscopy (2012) (0)
Poster: Electronic Structure, Lattice Dynamics, and Transport (2013) (0)
Structural optimization of molecular solids with ab initio calculations (2003) (0)
26a-YM-3 First Principles Molecular Dynamics Simulations of Catalysis Reactions for Heterogeneous Ziegler-Natta Systems (1998) (0)
Design of High Elastic Modulus Alloy Using First Principles Electronic Theory (1990) (0)
Effect of Acid Washing for Residual Transition Meal in Iron Phthalocyanine-Based Carbon Alloy Catalysts (2009) (0)
Weak ferromagnetism in lightly electron-doped CaMnO$_3$ (2012) (0)
First-principles Study of Rectifying Properties of Pt/TiO 2 Interface (2009) (0)
First-principles study on the neutral-to-ionic phase transition in charge-transfer complex tetrathiafulvalene-p-chloranil (1999) (0)
Effects of Alloying with Ge on the Pt Electronic Structure and Molecular Adsorption (1996) (0)
MOLECULAR-DYNAMICS SIMULATION OF MOLECULAR-BEAM-EPITAXY USING LENNARD-JONES AND EMPIRICAL Si POTENTIALS (1991) (0)
Title First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron : Analysis of catalytic activity for the oxygen reduction reaction (2018) (0)
Development of General Purpose Molecular Dynamics Simulation System TACPACK 2000 III - Systematization technologies - (2001) (0)
On charge and orbital ordering in La 0 . 5 Sr 1 . 5 MnO (2001) (0)
Electronic Structure of Carbon Alloy Cathode Catalysts for Polymer Electrolyte Fuel Cells (2008) (0)
Hyperfine Interactions for Impurities in Semiconductors (2013) (0)
Phase Persistence in Fano and Aharonov-Bohm Effects (2003) (0)
Diffusion of adsorbed molecules on solid surface (1998) (0)
Ab-initio Study on the Phase Transition of MnO and FeO under High Pressure (1998) (0)
Interface States due to Intrinsic Defects in Si(100)/SiO2 (1999) (0)
Dielectric Response and Born Dynamic Charge of BN Nanotubes from \textit{Ab Initio} Finite Electric Field Calculations (2007) (0)
First-Principles Study of the High Pressure Phases of MnO and FeO (1998) (0)
Effect of tip morphology on AFM images: Ab initio simulations on GaAs(110) surface (2001) (0)

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What Schools Are Affiliated With Kiyoyuki Terakura?

Kiyoyuki Terakura is affiliated with the following schools: