Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces

Details Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces

2004-05-20

arxiv.org/abs/cond-mat/0405463v1

Physics

Condensed Matter

Materials Science

39 pages, including 17 figures and 12 tables

Scientific paper

We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were calculated for different 2D slabs, both stoichiometric and non-stoichiometric, using hybrid (B3PW) exchange-correlation technique and reoptimized basis sets of atomic (Gaussian) orbitals. Results are compared with previous calculations and available experimental data. The electronic density distribution near the surface and covalency effects are discussed in details for all three perovskites.

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