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Magnetic and electric phase control in epitaxial EuTiO from first principles
Craig J. Fennie, Karin M. Rabe
We propose a design strategy - based on the coupling of spins, optical phonons, and strain - for systems in which magnetic (electric) phase control can be achieved by an applied el…
Wannier-based definition of layer polarizations in perovskite superlattices
Xifan Wu, Oswaldo Diéguez, Karin M. Rabe +1
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to…
Structural, electronic and magnetic properties of SrRuO under epitaxial strain
A. T. Zayak, X. Huang, J. B. Neaton +1
Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the…
Ferroelectricity in the Dion-Jacobson CsBiNbO from first principles
Craig J. Fennie, Karin M. Rabe
We have studied ferroelectricity in Dion-Jacobson CsBiNbO from first principles. Using group-theoretical analysis and first-principles density functional calculations of th…
Magnetic-induced phonon anisotropy in ZnCrO from first principles
Craig J. Fennie, Karin M. Rabe
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCrO from first-principles. By mapping the first-principles p…