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RESEARCH PRODUCT

First-Principles Calculations of the Atomic and Electronic Structure of CaTiO3(111) Surfaces

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description

The results of calculations of CaTiO3 polar (111) surface relaxations, rumplings, energetics, optical band gaps, and charge distribution using the ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Using a hybrid B3LYP approach, the surface relaxation for the two possible Ti and CaO3 CaTiO3 (111) surface terminations are calculated. For both Ti and CaO3-terminated CaTiO3 (111) surfaces upper layer atoms relax inwards, while the second layer atoms, with the sole exception of CaO3-terminated surface Ca atom, relax outwards. Calculated surface relaxation energy for Ti-terminated CaTiO3 (111) surface is more than five times larger than the surface relaxation energy for CaO3-terminated CaTiO3 (111) surface. The surface energy for Ti-terminated CaTiO3 (111) surface (4.18 eV/cell) is smaller, than the surface energy for CaO3-terminated CaTiO3 (111) surface (5.86 eV/ cell).