6533b826fe1ef96bd1284857

RESEARCH PRODUCT

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

S. PiskunovE. A. KotominE. Heifets

subject

Condensed Matter - Materials ScienceMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciences

description

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.

yearjournalcountryeditionlanguage
2004-05-20
http://arxiv.org/abs/cond-mat/0405463