1.4k citations · 12.9k across the 131 of their papers we have counts for
4 papers · 1 filter
First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices
Karen Johnston, Xiangyang Huang, Jeffrey B. Neaton +1
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane…
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…
Ab initio study of the phase diagram of epitaxial BaTiO3
Oswaldo Dieguez, Silvia Tinte, A. Antons +4
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite subs…