Periodic Slab LAPW Computations for Ferroelectric BaTiO$_3$

Details Periodic Slab LAPW Computations for Ferroelectric BaTiO$_3$ Periodic Slab LAPW Computations for Ferroelectric BaTiO$_3$

1995-05-12

arxiv.org/abs/mtrl-th/9505006v1

Physics

Condensed Matter

Materials Science

LaTeX (RevTex),10 pages, 3 PS figures ( fig. 1 and fig. 3 are color), 1 table, J. Phys. Chem. Solids, Proceedings of Third Wil

Scientific paper

10.1016/0022-3697(96)00003-0

Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the (001) slab. The average surface energies are respectively 3700 erg/cm$^2$ and 1600 erg/cm$^2$. The depolarization field is sufficiently large in the ideal unrelaxated slab to completely inhibit the ferroelectric instability. No mid-gap surface states are evident, but there are surface states in the upper gap in the unrelaxed slab and at the top of the valence band. The dangling surface Ti bonds self-heal making the Ti-O surface very reactive and an excellent epitaxial substrate. The charge density on atoms only one unit cell away from the surface are almost identical to the bulk. Keywords: ferroelectric, surface, slab, electronic structure, depolarization, BaTiO$_3$, thin film

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