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cond-mat.mtrl-sci2002
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.
cond-mat.mtrl-sci2002
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…