List of works - David Vanderbilt

A converse approach to the calculation of NMR shielding tensors

scientific article published in 2009

Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

scientific article

Ab initio studies on high pressure phases of ice.

scientific article

Ab initio studies on the structural and dynamical properties of ice.

scientific article

Ab initio study of BaTiO3 surfaces

scholarly article in Physical Review B, vol. 56 no. 3, July 1997

Ab initio study of SrTiO3 surfaces

Absence of large compressive stress on Si(111)

scientific article published in Physical Review Letters

Adatoms on Si(111) and Ge(111) surfaces

article

Adiabatic pumping of Chern-Simons axion coupling ⬇️

scientific article published on 04 March 2015

Alerhand et al. Reply

scientific article published on 01 February 1991

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Anharmonic elastic and phonon properties of Si

scientific article published on 01 September 1989

Anharmonic self-energies of phonons in silicon

scientific article published on 01 February 1991

Annealing of heavily arsenic-doped silicon: Electrical deactivation and a new defect complex

scientific article published on 01 September 1988

Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds (A=Li, Na, K).

scientific article published on 21 July 2017

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

scientific article published on 01 February 1986

Calculation of Defect States in Amorphous Selenium

scientific article published in Physical Review Letters

Calculation of anharmonic phonon couplings in C, Si, and Ge

scientific article published on 01 June 1986

Calculation of phonon-phonon interactions and two-phonon bound states on the Si(111):H surface

scientific article published on 01 October 1992

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

scientific article

Chemical hardness, linear response, and pseudopotential transferability

scientific article published on 01 October 1995

Chern insulators from heavy atoms on magnetic substrates

scientific article published on 14 March 2013

Column-V acceptors in ZnSe

scientific article published on 01 December 1993

Comment on "Should all surfaces be reconstructed?"

article published in 1993

Competing Structural Instabilities in Cubic Perovskites

scientific article published in Physical Review Letters

Compositional inversion symmetry breaking in ferroelectric perovskites

scientific article published in June 2000

Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides ⬇️

Defects on TiO2 (110) surfaces

scientific article published on 01 March 1994

Density-matrix electronic-structure method with linear system-size scaling

scientific article published in April 1993

Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices

scientific article published on 01 August 2019

Dissipation due to a "valley wave" channel in the quantum Hall effect of a multivalley semiconductor

scientific article published on 01 July 1986

Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3

scientific article published on 01 March 1996

Effective J=1/2 insulating state in Ruddlesden-Popper iridates: an LDA+DMFT study.

scientific article published on 12 December 2013

Elastic stress domains and the herringbone reconstruction on Au(111)

scientific article published on 01 September 1992

Electric displacement as the fundamental variable in electronic-structure calculations

Electric field dependence of optical phonon frequencies in wurtzite GaN observed in GaN high electron mobility transistors

article

Electric polarization as a bulk quantity and its relation to surface charge

scientific article published on 01 August 1993

Electric polarization in a Chern insulator

scientific article published on 13 March 2009

Electromechanical behavior of BaTiO3 from first principles

article by Alberto García & David Vanderbilt published 8 June 1998 in Applied Physics Letters

Emergence of a Chern-insulating state from a semi-Dirac dispersion ⬇️

scholarly article in Physical Review B, vol. 92 no. 16, October 2015

Emergent Magnetic State in (111)-Oriented Quasi-Two-Dimensional Spinel Oxides

scientific article published on 05 November 2019

Energetics of antiphase boundaries in GaAs

scientific article published on 01 May 1992

Engineering Weyl Phases and Nonlinear Hall Effects in T_{d}-MoTe_{2}

scientific article published on 01 July 2020

Enhancement of ferroelectricity at metal-oxide interfaces.

scientific article

Erratum: Anharmonic elastic and phonon properties of Si

scientific article published on 01 December 1990

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

scientific article published on 01 June 1986

Evidence for the Tunneling Site on Transition-Metal Oxides: TiO2(110)

scientific article published on 01 August 1996

Exponential decay properties of Wannier functions and related quantities

scientific article published on 01 June 2001

Ferromagnetic Anomalous Hall Effect in Cr-Doped Bi2Se3 Thin Films via Surface-State Engineering

scientific article published on 02 May 2019

Finite-temperature phase diagram of vicinal Si(100) surfaces.

scientific article

Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles

scientific article published on 01 June 2000

First principles study of improper ferroelectricity in TbMnO3

scientific article published on 18 July 2008

First-principles approach to insulators in finite electric fields

scientific article published on 26 August 2002

First-principles calculations for insulators at constant polarization

scientific article published on 07 February 2006

First-principles calculations of the energetics of stoichiometric TiO2 surfaces

scientific article published on 01 June 1994

First-principles investigation of 180 degrees domain walls in BaTiO3

scientific article published on 01 March 1996

First-principles investigation of ferroelectricity in perovskite compounds

scientific article published on 01 March 1994

First-principles modeling of ferroelectric capacitors via constrained displacement field calculations

article by Massimiliano Stengel et al published 28 December 2009 in Physical Review B

First-principles modeling of multiferroic RMn2O5

scientific article published on 15 December 2009

First-principles studies on structural properties of beta -cristobalite

scientific article published on 01 May 1993

First-principles study of antisite and interstitial phosphorus impurities in ZnSe

scientific article published on 01 July 1994

First-principles study of crystalline silica

scientific article published on 01 May 1994

First-principles study of phosphorus and nitrogen impurities in ZnSe

scientific article published on 01 October 1995

First-principles study of stability and vibrational properties of tetragonal PbTiO3

scientific article published on 01 August 1996

First-principles study of steps on the Si(111):H surface

scientific article published on 01 August 1994

First-principles study of the temperature-pressure phase diagram of BaTiO3

scientific article published on 23 August 2002

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

scientific article published on 01 September 1995

Flux States and Topological Phases from Spontaneous Time-Reversal Symmetry Breaking in CrSi(Ge)Te_{3}-Based Systems ⬇️

scientific article published on 15 December 2016

Generalization of the density-matrix method to a nonorthogonal basis

scientific article published on 01 December 1994

Giant LO-TO splittings in perovskite ferroelectrics

scientific article published on 01 May 1994

Half-Heusler Semiconductors as Piezoelectrics ⬇️

scientific article published on July 18, 2012

HexagonalABCSemiconductors as Ferroelectrics ⬇️

scientific article published on October 18, 2012

Hyperferroelectrics: proper ferroelectrics with persistent polarization

scientific article published on 26 March 2014

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics

scientific article

Importance of Second-Order Piezoelectric Effects in Zinc-Blende Semiconductors

scientific article

Interfacial charge-transfer Mott state in iridate-nickelate superlattices

scientific article published on 16 September 2019

Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics ⬇️

scientific article published on 08 August 2016

Liu et al. reply

scientific article published on 01 November 1993

Magnetoelectric Coupling through the Spin Flop Transition in Ni_{3}TeO_{6}.

scientific article published on 30 September 2016

Magnetoelectric polarizability and axion electrodynamics in crystalline insulators

scientific article published on 10 April 2009

Maximally localized Wannier functions: Theory and applications

scientific article published on 10 October 2012

Metal-Insulator Transition and Topological Properties of Pyrochlore Iridates. ⬇️

scientific article

Mn2FeWO6: A New Ni3TeO6 -Type Polar and Magnetic Oxide

scientific article published on 01 March 2016

Mn2FeWO6: A New Ni3TeO6-Type Polar and Magnetic Oxide

scientific article published on 11 February 2015

Model for the energetics of Si and Ge (111) surfaces

article

Mott Metal-Insulator Transitions in Pressurized Layered Trichalcogenides

scientific article published on 01 December 2019

Negative-curvature fullerene analog ofC60

scientific article published in Physical Review Letters

Non-hysteretic colossal magnetoelectricity in a collinear antiferromagnet

scientific article published on 01 January 2014

Off-diagonal occupation numbers in local-density theory

scholarly article in Physical Review B, vol. 26 no. 6, September 1982

Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7

Optimally smooth norm-conserving pseudopotentials

scientific article published on 01 December 1985

Orbital Magnetization in Periodic Insulators

scientific article

Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals

scientific article

Orbital magnetization in extended systems

scientific article published on 01 September 2005

Origins of stress on elemental and chemisorbed semiconductor surfaces

scientific article published on 01 September 1989

Orthorhombic ABC semiconductors as antiferroelectrics

scientific article published on 04 January 2013

Phase Transitions in BaTiO3 from First Principles

scientific article published in Physical Review Letters

Phonons and lattice dielectric properties of zirconia

scholarly article in Physical Review B, vol. 65 no. 7, January 2002

Polar and phase domain walls with conducting interfacial states in a Weyl semimetal MoTe2

scientific article published on 16 September 2019

Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

scientific article published on 18 August 2008

Proton transfer in ice

Publisher’s Note: Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics [Phys. Rev. Lett.98, 217602 (2007)]

scientific article published in Physical Review Letters

Real-space approach to calculation of electric polarization and dielectric constants

scientific article published on 01 August 1994

Reproducibility in density functional theory calculations of solids

scientific article

Robust A-Type Order and Spin-Flop Transition on the Surface of the Antiferromagnetic Topological Insulator MnBi_{2}Te_{4}

scientific article published on 01 July 2020

Semiconductor effective charges from tight-binding theory

scientific article published on 01 June 1996

Si-compatible candidates for high-κdielectrics with thePbnmperovskite structure

scholarly article in Physical Review B, vol. 82 no. 6, August 2010

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

scientific article

Spontaneous formation of stress domains on crystal surfaces

scientific article published on 01 October 1988

Stability of periodic domain structures in a two-dimensional dipolar model

scientific article published on 01 July 1995

Stability of the period-doubled core of the 90 degrees partial in silicon

scientific article published on 01 October 2000

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

scientific article published on 01 December 2000

Structure, Barriers, and Relaxation Mechanisms of Kinks in the 90 degrees Partial Dislocation in Silicon

scientific article published on 01 August 1996

Successive Magnetic-Field-Induced Transitions and Colossal Magnetoelectric Effect in Ni_{3}TeO_{6} ⬇️

scientific article published on 24 September 2015

Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics

scientific article published in Physical Review Letters

Surface doping and stabilization of Si(111) with boron.

scientific article

Surfaces of axion insulators

scholarly article in Physical Review B, vol. 98 no. 24, December 2018

Symmorphic Intersecting Nodal Rings in Semiconducting Layers

scientific article published in March 2018

Temperature Effects in the Band Structure of Topological Insulators. ⬇️

scientific article

Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures

scientific article published on 01 June 1986

Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces

Theory of defect states in glassy selenium

scholarly article in Physical Review B, vol. 22 no. 6, September 1980

Theory of polarization of crystalline solids

scientific article published on 01 January 1993

Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides ⬇️

scholarly article in Physical Review B, vol. 93 no. 20, May 2016

Total energies in Se. I. The trigonal crystal

scholarly article in Physical Review B, vol. 27 no. 10, May 1983

Unoccupied electronic structure of Al(111)

scientific article published on 01 October 1994

Wannier-based definition of layer polarizations in perovskite superlattices

scientific article published on 08 September 2006

Wannier90 as a community code: new features and applications

scientific article published on 28 October 2019

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials ⬇️

scientific article published on 23 February 2017

List of works by David Vanderbilt

A converse approach to the calculation of NMR shielding tensors

Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

Ab initio studies on high pressure phases of ice.

Ab initio studies on the structural and dynamical properties of ice.

Ab initio study of BaTiO3 surfaces

Ab initio study of SrTiO3 surfaces

Absence of large compressive stress on Si(111)

Adatoms on Si(111) and Ge(111) surfaces

Adiabatic pumping of Chern-Simons axion coupling ⬇️

Alerhand et al. Reply

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Anharmonic elastic and phonon properties of Si

Anharmonic self-energies of phonons in silicon

Annealing of heavily arsenic-doped silicon: Electrical deactivation and a new defect complex

Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds (A=Li, Na, K).

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

Calculation of Defect States in Amorphous Selenium

Calculation of anharmonic phonon couplings in C, Si, and Ge

Calculation of phonon-phonon interactions and two-phonon bound states on the Si(111):H surface

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Chemical hardness, linear response, and pseudopotential transferability

Chern insulators from heavy atoms on magnetic substrates

Column-V acceptors in ZnSe

Comment on "Should all surfaces be reconstructed?"

Competing Structural Instabilities in Cubic Perovskites

Compositional inversion symmetry breaking in ferroelectric perovskites

Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides ⬇️

Defects on TiO2 (110) surfaces

Density-matrix electronic-structure method with linear system-size scaling

Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices

Dissipation due to a "valley wave" channel in the quantum Hall effect of a multivalley semiconductor

Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3

Effective J=1/2 insulating state in Ruddlesden-Popper iridates: an LDA+DMFT study.

Elastic stress domains and the herringbone reconstruction on Au(111)

Electric displacement as the fundamental variable in electronic-structure calculations

Electric field dependence of optical phonon frequencies in wurtzite GaN observed in GaN high electron mobility transistors

Electric polarization as a bulk quantity and its relation to surface charge

Electric polarization in a Chern insulator

Electromechanical behavior of BaTiO3 from first principles

Emergence of a Chern-insulating state from a semi-Dirac dispersion ⬇️

Emergent Magnetic State in (111)-Oriented Quasi-Two-Dimensional Spinel Oxides

Energetics of antiphase boundaries in GaAs

Engineering Weyl Phases and Nonlinear Hall Effects in T_{d}-MoTe_{2}

Enhancement of ferroelectricity at metal-oxide interfaces.

Erratum: Anharmonic elastic and phonon properties of Si

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

Evidence for the Tunneling Site on Transition-Metal Oxides: TiO2(110)

Exponential decay properties of Wannier functions and related quantities

Ferromagnetic Anomalous Hall Effect in Cr-Doped Bi2Se3 Thin Films via Surface-State Engineering

Finite-temperature phase diagram of vicinal Si(100) surfaces.

Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principles

First principles study of improper ferroelectricity in TbMnO3

First-principles approach to insulators in finite electric fields

First-principles calculations for insulators at constant polarization

First-principles calculations of the energetics of stoichiometric TiO2 surfaces

First-principles investigation of 180 degrees domain walls in BaTiO3

First-principles investigation of ferroelectricity in perovskite compounds

First-principles modeling of ferroelectric capacitors via constrained displacement field calculations

First-principles modeling of multiferroic RMn2O5

First-principles studies on structural properties of beta -cristobalite

First-principles study of antisite and interstitial phosphorus impurities in ZnSe

First-principles study of crystalline silica

First-principles study of phosphorus and nitrogen impurities in ZnSe

First-principles study of stability and vibrational properties of tetragonal PbTiO3

First-principles study of steps on the Si(111):H surface

First-principles study of the temperature-pressure phase diagram of BaTiO3

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

Flux States and Topological Phases from Spontaneous Time-Reversal Symmetry Breaking in CrSi(Ge)Te_{3}-Based Systems ⬇️

Generalization of the density-matrix method to a nonorthogonal basis

Giant LO-TO splittings in perovskite ferroelectrics

Half-Heusler Semiconductors as Piezoelectrics ⬇️

HexagonalABCSemiconductors as Ferroelectrics ⬇️

Hyperferroelectrics: proper ferroelectrics with persistent polarization

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics

Importance of Second-Order Piezoelectric Effects in Zinc-Blende Semiconductors

Interfacial charge-transfer Mott state in iridate-nickelate superlattices

Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics ⬇️

Liu et al. reply

Magnetoelectric Coupling through the Spin Flop Transition in Ni_{3}TeO_{6}.