Post density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap
arXiv:1102.2449 · doi:10.1103/PhysRevB.83.205115
Abstract
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard (LDA+), PBE0, and self-consistent to study the electronic properties of Ni-substituted PbTiO (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain an uninterrupted NiO layer. Accurate treatment of localized states in transition-metal oxides like Ni-PTO requires post-DFT methods. -site Ni/Ti cation ordering is also investigated. The -site cation arrangement alters the bonding between Ni and O, and therefore strongly affects the band gap () of Ni-PTO. We predict that Ni-PTO solid solutions should have a direct band gap in the visible light energy range, with polarization similar to the parent PbTiO. This combination of properties make Ni-PTO solid solutions promising candidate materials for solar energy conversion devices.
19 pages, 6 figures
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