Abstract
AbstractThe structure, polarization, and zone-center phonons of bulk tetragonal BaTiO3 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 BaTiO3 thin films and heterostructures grown on perovskite substrates having a smaller lattice constant, such as SrTiO3.
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