Publications (187)
Theoretical study of ferroelectric potassium nitrate
Oswaldo Dieguez, David Vanderbilt
Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
Hongbin Zhang, Kristjan Haule, David Vanderbilt
Semiconductor effective charges from tight-binding theory
J. Bennetto, David Vanderbilt
Orbital magnetoelectric coupling in band insulators
Andrew M. Essin, Ari M. Turner, Joel E. Moore +1
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
Kyuho Lee, Brian Kolb, T. Thonhauser +2
Composite Weyl nodes stabilized by screw symmetry with and without time reversal
Stepan S. Tsirkin, Ivo Souza, David Vanderbilt
Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides
Bartomeu Monserrat, David Vanderbilt
The insulator/Chern-insulator transition in the Haldane model
T. Thonhauser, David Vanderbilt
Metric-wave approach to flexoelectricity within density-functional perturbation theory
Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt +1
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
Ivo Souza, Richard M. Martin, Nicola Marzari +2
Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
Nicola Marzari, David Vanderbilt
Full magnetoelectric response of Cr2O3 from first principles
Andrei Malashevich, Sinisa Coh, Ivo Souza +1
Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites
Meng Ye, David Vanderbilt
Spontaneous polarization and piezoelectric constants of III-V nitrides
Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt
Structural stability and lattice dynamics of SiO2 cristobalite
Sinisa Coh, David Vanderbilt
Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
Dominik Gresch, Gabriel Autès, Oleg V. Yazyev +4
Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
D. R. Hamann, Xifan Wu, Karin M. Rabe +1
Exponential decay properties of Wannier functions and related quantities
Lixin He, David Vanderbilt
Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structure
R. I. Eglitis, David Vanderbilt
Flux states and topological phases from spontaneous time-reversal symmetry breaking in CrSi(Ge)Te$_3$-based systems
Jianpeng Liu, Se Young Park, Kevin F. Garrity +1
Mapping the energy surface of PbTiO3 in multidimensional electric-displacement space
Jiawang Hong, David Vanderbilt
Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
S. P. Beckman, Xinjie Wang, Karin M. Rabe +1
A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3
Surface polarization and edge charges
Yuanjun Zhou, Karin Rabe, David Vanderbilt
Adiabatic Pumping of Chern-Simons Axion Coupling
Maryam Taherinejad, David Vanderbilt
Ab-initio study of BaTiO3 surfaces
J. Padilla, David Vanderbilt
Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites
Silvia Tinte, Jorge Iniguez, Karin M. Rabe +1
Chern-Simons orbital magnetoelectric coupling in generic insulators
Sinisa Coh, David Vanderbilt, Andrei Malashevich +1
Atomistic simulations of the incipient ferroelectric KTaO$_3$
A. R. Akbarzadeh, L. Bellaiche, Kevin Leung +2
Ab initio study of ferroelectric domain walls in PbTiO3
B. Meyer, David Vanderbilt
First-principles theory and calculation of flexoelectricity
Jiawang Hong, David Vanderbilt
First-principles modeling of multferroic RMn$_2$O$_5$
Kun Cao, Guang-Can Guo, David Vanderbilt +1
Hyperferroelectrics: proper ferroelectrics with persistent polarization
Kevin F. Garrity, Karin M. Rabe, David Vanderbilt
A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3
Lixin He, David Vanderbilt
First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide
Xinyuan Zhao, David Vanderbilt
Weyl semimetals from noncentrosymmetric topological insulators
Jianpeng Liu, David Vanderbilt
Computing topological invariants without inversion symmetry
Alexey A. Soluyanov, David Vanderbilt
Ab-initio study of SrTiO3 surfaces
J. Padilla, David Vanderbilt
Phase transitions in BaTiO$_3$ from first principles
W. Zhong, David Vanderbilt, K. M. Rabe
Comment on "Weyl fermions and the anomalous Hall effect in metallic ferromagnets"
David Vanderbilt, Ivo Souza, F. D. M. Haldane
Phonons and Lattice Dielectric Properties of Zirconia
Xinyuan Zhao, David Vanderbilt
Theory of structural response to macroscopic electric fields in ferroelectric systems
Na Sai, Karin M. Rabe, David Vanderbilt
Nature of the Magnetic Interactions in Sr$_3$NiIrO$_6$
Turan Birol, Kristjan Haule, David Vanderbilt
Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
Armin Antons, J. B. Neaton, Karin M. Rabe +1
Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
R. I. Eglitis, David Vanderbilt
Orbital magnetoelectric coupling at finite electric field
Andrei Malashevich, David Vanderbilt, Ivo Souza
Models of core reconstruction for the 90-degree partial dislocation in semiconductors
R. W. Nunes, David Vanderbilt
Electric-field induced polarization paths in PZT alloys
L. Bellaiche, A. Garcia, David Vanderbilt
Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3
W. Zhong, David Vanderbilt
The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
L. Bellaiche, David Vanderbilt
Maximally-localized generalized Wannier functions for composite energy bands
Nicola Marzari, David Vanderbilt
Electric polarization in a Chern insulator
Sinisa Coh, David Vanderbilt
Ferroelectricity in corundum derivatives
Meng Ye, David Vanderbilt
Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices
Ãamonn D. Murray, David Vanderbilt
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2
Structure, barriers and relaxation mechanisms of kinks in the 90-degree partial dislocation in silicon
R. W. Nunes, J. Bennetto, David Vanderbilt
Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces
B. Meyer, J. Padilla, David Vanderbilt
Berry-phase theory of polar discontinuities at oxide-oxide interfaces
Massimiliano Stengel, David Vanderbilt
First-principles theory of structural phase transitions for perovskites: competing instabilities
David Vanderbilt, W. Zhong
Structure and oxidation kinetics of the Si(100)-SiO2 interface
Kwok-On Ng, David Vanderbilt
Structure and apparent topography of TiO2 (110) surfaces
Kwok-On Ng, David Vanderbilt
Thermal Contraction and Disordering of the Al(110) Surface
Nicola Marzari, David Vanderbilt, Alessandro De Vita +1
Topological phase transitions in (Bi$_{1-x}$In$_{x})_2$Se$_3$ and (Bi$_{1-x}$Sb$_{x})_2$Se$_3$
Jianpeng Liu, David Vanderbilt
Ab initio study of the phase diagram of epitaxial BaTiO3
Oswaldo Dieguez, Silvia Tinte, A. Antons +4
First-principles study of polarization in ZnMgO
Andrei Malashevich, David Vanderbilt
Emergence of a Chern-insulating state from a semi-Dirac dispersion
Huaqing Huang, Zhirong Liu, Hongbin Zhang +2
Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study
Eric Roman, Jonathan R. Yates, Marek Veithen +2
Topological nodal-line semimetals in alkaline-earth stannides, germanides and silicides
Huaqing Huang, Jianpeng Liu, David Vanderbilt +1
A First-Principles Approach to Insulators in Finite Electric Fields
Ivo Souza, Jorge Iniguez, David Vanderbilt
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
W. Zhong, David Vanderbilt, K. M. Rabe
First-principles theory of frozen-ion flexoelectricity
Jiawang Hong, David Vanderbilt
First-Principles Calculations at Constant Polarization
Oswaldo Diéguez, David Vanderbilt
Magnetoelectric polarizability and axion electrodynamics in crystalline insulators
Andrew M. Essin, Joel E. Moore, David Vanderbilt
Finite-temperature properties of PZT alloys from first principles
L. Bellaiche, A. Garcia, David Vanderbilt
Monoclinic and triclinic phases in higher-order Devonshire theory
David Vanderbilt, Morrel H. Cohen
Quantum anomalous Hall phase in (001) double-perovskite monolayers via intersite spin-orbit coupling
Hongbin Zhang, Huaqing Huang, Kristjan Haule +1
Electrically driven octahedral rotations in SrTiO3 and PbTiO3
Jiawang Hong, David Vanderbilt
First-principles study of stability and vibrational properties of tetragonal PbTiO_3
Alberto Garcia, David Vanderbilt
Metal-insulator transition and topological properties of pyrochlore iridates
Hongbin Zhang, Kristjan Haule, David Vanderbilt
Dynamical magnetic charges and linear magnetoelectricity
Meng Ye, David Vanderbilt
Half-Heusler semiconductors as piezoelectrics
Anindya Roy, Joseph W. Bennett, Karin M. Rabe +1
First-principles theory of magnetically induced ferroelectricity in TbMnO3
Andrei Malashevich, David Vanderbilt
Stability of the Period-Doubled Core of the 90-degree Partial in Silicon
R. W. Nunes, David Vanderbilt
Spin-orbit spillage as a measure of band inversion in insulators
Jianpeng Liu, David Vanderbilt
Geometric and nongeometric contributions to the surface anomalous Hall conductivity
Tomáš Rauch, Thomas Olsen, David Vanderbilt +1
Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
Xifan Wu, David Vanderbilt, D. R. Hamann
Spectral and Fermi surface properties from Wannier interpolation
Jonathan R. Yates, Xinjie Wang, David Vanderbilt +1
Gauge-discontinuity contributions to Chern-Simons orbital magnetoelectric coupling
Jianpeng Liu, David Vanderbilt
First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields
Xinjie Wang, David Vanderbilt
Importance of second-order piezoelectric effects in zincblende semiconductors
Gabriel Bester, Xifan Wu, David Vanderbilt +1
Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics
Ho Nyung Lee, Serge M. Nakhmanson, Matthew F. Chisholm +3
Amorphous ZrO2 from Ab-initio molecular dynamics: Structural, electronic and dielectric properties
Xinyuan Zhao, Davide Ceresoli, David Vanderbilt
Enhancement of ferroelectricity at metal/oxide interfaces
Massimiliano Stengel, David Vanderbilt, Nicola A. Spaldin
Dichroic f-sum rule and the orbital magnetization of crystals
Ivo Souza, David Vanderbilt
Polarization-based calculation of the dielectric tensor of polar crystals
Fabio Bernardini, Vincenzo Fiorentini, David Vanderbilt
Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian
Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe +1
Electrostatic model of atomic ordering in complex perovskite alloys
L. Bellaiche, David Vanderbilt
Current-density implementation for calculating flexoelectric coefficients
Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Surface theorem for the Chern-Simons axion coupling
Thomas Olsen, Maryam Taherinejad, David Vanderbilt +1
Chern insulators from heavy atoms on magnetic substrates
Kevin F. Garrity, David Vanderbilt