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Coexistence of antiferrodistortive and ferroelectric distortions at the PbTiO (001) surface
Claudia Bungaro, K. M. Rabe
The c(22) reconstruction of (001) PbTiO surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) f…
Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
D. R. Hamann, Xifan Wu, Karin M. Rabe +1
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation…
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 the dielectric response of epitaxially strained SrTiO3 from first principles
Armin Antons, J. B. Neaton, Karin M. Rabe +1
The effect of in-plane strain on the nonlinear dielectric properties of SrTiO3 epitaxial thin films is calculated using density-functional theory within the local-density approxima…