Ferroelectricity in strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ from first principles

Details Ferroelectricity in strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ from first principles Ferroelectricity in strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ from first principles

2010-07-23

arxiv.org/abs/1007.4210v1

Physics

Condensed Matter

Materials Science

13 pages, 4 figures

Scientific paper

We present a density functional theory investigation of strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$. We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2$\times$2$\times$2 supercell. The a and b lattice vectors are strained to match the lattice constants of the rotated Si(001) face. To set the context for the CSTO study, we also include simulations of the Si(001) constrained structures for CaTiO$_3$ and SrTiO$_3$. Our primary findings are that all Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ structures examined except one are ferroelectric, exhibiting polarizations ranging from 0.08 C/m$^2$ for the lowest energy configuration to about 0.26 C/m$^2$ for the higher energy configurations. We find that the configurations with larger polarizations have lower c/a ratios. The net polarization of the cell is the result of Ti-O ferroelectric displacements regulated by A-site cations.

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