Publications (59)
Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations
Joseph W. Bennett, Karin M. Rabe
Magnetic and electric phase control in epitaxial EuTiO$_3$ from first principles
Craig J. Fennie, Karin M. Rabe
Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
D. R. Hamann, Xifan Wu, Karin M. Rabe +1
Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
S. P. Beckman, Xinjie Wang, Karin M. Rabe +1
Wannier-based definition of layer polarizations in perovskite superlattices
Xifan Wu, Oswaldo Diéguez, Karin M. Rabe +1
Epitaxial strain effects on magnetic ordering and spin-phonon couplings in the (SrMnO$_3$)$_1$/(LaMnO$_3$)$_1$ superlattice from first principles
Yuanjun Zhou, Karin M. Rabe
Coupled nonpolar-polar metal-insulator transition in 1:1 SrCrO$_3$/SrTiO$_3$ superlattices: A first-principles study
Yuanjun Zhou, Karin M. Rabe
Antiferroelectric topological insulators in orthorhombic $A$MgBi compounds ($A=$ Li, Na, K)
Bartomeu Monserrat, Joseph W. Bennett, Karin M. Rabe +1
Ferroelectricity in the Dion-Jacobson CsBiNb$_2$O$_7$ from first principles
Craig J. Fennie, Karin M. Rabe
Structural, electronic and magnetic properties of SrRuO$_3$ under epitaxial strain
A. T. Zayak, X. Huang, J. B. Neaton +1
Quantitative analysis of the first-principles effective-Hamiltonian approach to ferroelectric perovskites
Silvia Tinte, Jorge Iniguez, Karin M. Rabe +1
Temperature-dependent dielectric and piezoelectric response of ferroelectrics from first principles
Karin M. Rabe, Eric Cockayne
Hexagonal $ABC$ as semiconducting ferroelectrics
Joseph W. Bennett, Kevin F. Garrity, Karin M. Rabe +1
Hyperferroelectrics: proper ferroelectrics with persistent polarization
Kevin F. Garrity, Karin M. Rabe, David Vanderbilt
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe +1
Large spin-phonon coupling and magnetically-induced phonon anisotropy in Sr$M$O$_3$ perovskites ($M$=V,Cr,Mn,Fe,Co)
Jun Hee Lee, Karin M. Rabe
Phonon-assisted optical absorption in BaSnO$_3$ from first principles
Bartomeu Monserrat, Cyrus E. Dreyer, Karin M. Rabe
Antiferroelectricity in thin film ZrO2 from first principles
Sebastian E. Reyes-Lillo, Kevin F. Garrity, Karin M. Rabe
Theory of structural response to macroscopic electric fields in ferroelectric systems
Na Sai, Karin M. Rabe, David Vanderbilt
Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
Armin Antons, J. B. Neaton, Karin M. Rabe +1
Lattice instabilities in cubic pyrochlore Bi$_2$Ti$_2$O$_7$
Craig J. Fennie, Ram Seshadri, Karin M. Rabe
Charge-order-induced ferroelectricity in LaVO$_{3}$/SrVO$_{3}$ superlattices
Se Young Park, Anil Kumar, Karin M. Rabe
First Principles Investigation of Ferromagnetism and Ferroelectricity in Bismuth Manganite
Nicola A. Hill, Karin M. Rabe
Polar phonons and intrinsic dielectric response of the ferromagnetic insulating spinel CdCr$_2$S$_4$ from first principles
Craig J. Fennie, Karin M. Rabe
Orthorhombic $ABC$ semiconductors as antiferroelectrics
Joseph W. Bennett, Kevin F. Garrity, Karin M. Rabe +1
First-principles thermodynamics of transition metals and alloys: W, NiAl, PdTi
Graeme J. Ackland, Xiangyang Huang, Karin M. Rabe
Coupled magnetic-ferroelectric metal-insulator transitions in epitaxially-strained SrCoO$_{3}$ from first principles
Jun Hee Lee, Karin M. Rabe
Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles
Sebastian E. Reyes-Lillo, Karin M. Rabe
Ab Initio Study of the Structural Phase Transition in Cubic Pb_3GeTe_4
Eric Cockayne, Karin M. Rabe
Ab initio study of the phase diagram of epitaxial BaTiO3
Oswaldo Dieguez, Silvia Tinte, A. Antons +4
Artificial two-dimensional polar metal at room temperature
Yanwei Cao, Zhen Wang, Se Young Park +16
Nanoscale Smoothing and the Analysis of Interfacial Charge and Dipolar Densities
Javier Junquera, Morrel H. Cohen, Karin M. Rabe
Stabilization of highly polar BiFeO$_3$-like structure: a new interface design route for enhanced ferroelectricity in artificial perovskite superlattices
Hongwei Wang, Jianguo Wen, Dean J. Miller +5
Enhancing piezoelectricity through polarization-strain coupling in ferroelectric superlattices
Valentino R. Cooper, Karin M. Rabe
Configuration dependence of physical properties of a ferroelectric solid solution
Eric Cockayne, Karin M. Rabe
First-principles study of the structural energetics of PdTi and PtTi
Xiangyang Huang, Karin M. Rabe, Graeme J. Ackland
Half-Heusler semiconductors as piezoelectrics
Anindya Roy, Joseph W. Bennett, Karin M. Rabe +1
First principles investigation of ferroelectricity in epitaxially strained Pb$_2$TiO$_4$
Craig J. Fennie, Karin M. Rabe
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
Xifan Wu, Massimiliano Stengel, Karin M. Rabe +1
Magnetic-induced phonon anisotropy in ZnCr$_2$O$_4$ from first principles
Craig J. Fennie, Karin M. Rabe
First-principles study of epitaxial strain in perovskites
Oswaldo Dieguez, Karin M. Rabe, David Vanderbilt
The ferroelectric transition in YMnO$_3$ from first principles
Craig J. Fennie, Karin M. Rabe
Enhancement of piezoelectricity in a mixed ferroelectric
Eric Cockayne, Karin M. Rabe
Polarization-controlled modulation doping of a ferroelectric from first principles
Xiaohui Liu, Evgeny Y. Tsymbal, Karin M. Rabe
Anomalous effective charges and far IR optical absorption of Al$_2$Ru from first principles
Serdar Ogut, Karin M. Rabe
Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics
Ho Nyung Lee, Serge M. Nakhmanson, Matthew F. Chisholm +3
First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices
Karen Johnston, Xiangyang Huang, Jeffrey B. Neaton +1
Reversal of the lattice structure in SrCoOx epitaxial thin films studied by real-time optical spectroscopy and first-principles calculations
Woo Seok Choi, Hyoungjeen Jeen, Jun Hee Lee +4
Interplay of epitaxial strain and rotations in PbTiO$_3$/PbZrO$_3$ superlattices from first principles
Jeroen L. Blok, Karin M. Rabe, David Vanderbilt +2
Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure
Silvia Tinte, Karin M. Rabe, David Vanderbilt
Determination of ground-state and low-energy structures of perovskite superlattices from first principles
Yuanjun Zhou, Karin M. Rabe
Strain-Induced Hybrid Improper Ferroelectricity in Simple Perovskites from First Principles
Qibin Zhou, Karin M. Rabe
Interface enhancement of ferroelectricity in CaTiO$_3$/BaTiO$_3$ superlattices
Xifan Wu, Karin M. Rabe, David Vanderbilt
Perovskite Quantum Organismoids
Fan Zuo, Priyadarshini Panda, Michele Kotiuga +14
Epitaxial-strain-induced multiferroicity in SrMnO$_{3}$ from first principles
Jun Hee Lee, Karin M. Rabe
Structural and dielectric properties of Sr$_{2}$TiO$_{4}$ from first principles
Craig J. Fennie, Karin M. Rabe
Lattice instabilities of cubic NiTi from first principles
Xiangyang Huang, Claudia Bungaro, Vitaliy Godlevsky +1
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO$_3$
Jun Hee Lee, Kris T. Delaney, Eric Bousquet +2
Polarization Enhancement in Short Period Superlattices via Interfacial Intermixing
Valentino R. Cooper, Karen Johnston, Karin M. Rabe