1.4k citations · 1.5k across the 3 of their papers we have counts for
5 papers
Fcc breathing instability in BaBiO_3 from first principles
T. Thonhauser, K. M. Rabe
We present first-principles density-functional calculations using the local density approximation to investigate the structural instability of cubic perovskite BaBiO_3. This materi…
First-principles study of spontaneous polarization in multiferroic BiFeO
J. B. Neaton, C. Ederer, U. V. Waghmare +2
The ground-state structural and electronic properties of ferroelectric BiFeO are calculated using density functional theory within the local spin-density approximation and the…
Tunability of High-Dielectric-Constant Materials from First Principles
K. M. Rabe
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Enhanced polarization in strained BaTiO from first principles
J. B. Neaton, C. -L. Hsueh, K. M. Rabe
The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO under compressive epitaxial stress are calculated using density functional theory within the local…
Dynamic Local Distortions in Ferroelectrics
H. Krakauer, R. Yu, C. -Z. Wang +2
Molecular-dynamics simulations of KNbO reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branc…