Enhanced polarization in strained BaTiO$_3$ from first principles

Details Enhanced polarization in strained BaTiO$_3$ from first principles Enhanced polarization in strained BaTiO$_3$ from first principles

2002-04-23

arxiv.org/abs/cond-mat/0204511v1

Physics

Condensed Matter

Materials Science

MRS Proceedings, Spring 2002

Scientific paper

The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO$_3$ under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the Berry-phase formalism, increases with increasing tetragonality and is found to be enhanced by nearly 70% for the largest compressive misfit strain considered (-2.28%). The results are expected to be useful for the analysis of coherent epitaxial BaTiO$_3$ thin films and heterostructures grown on perovskite substrates having a smaller lattice constant, such as SrTiO$_3$.

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