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• W2117314503 abstract "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)." @default.
• W2117314503 created "2016-06-24" @default.
• W2117314503 creator A5020698874 @default.
• W2117314503 date "2011-01-01" @default.
• W2117314503 modified "2023-10-06" @default.
• W2117314503 title "First-Principles Calculations of the Atomic and Electronic Structure of CaTiO₃(111) Surfaces" @default.
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• W2117314503 doi "https://doi.org/10.1080/00150193.2011.623620" @default.
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