期刊
PHYSICAL REVIEW B
卷 83, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.205115
关键词
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资金
- Department of Energy Office of Basic Energy Sciences [DE-FG02-07ER46431]
- Office of Naval Research [N00014-09-1-0157]
- HPCMO
We use a combination of conventional density functional theory (DFT) and post-DFT methods, which include the local density approximation plus Hubbard U (LDA + U), PBE0, and self-consistent GW, to study the electronic properties of Ni-substituted PbTiO3 (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain an uninterrupted NiO2 layer. Accurate treatment of localized states in transition-metal oxides such as Ni-PTO requires post-DFT methods. B-site Ni/Ti cation ordering is also investigated. The B-site cation arrangement alters the bonding between Ni and O, and therefore strongly affects the band gap (E-g) of Ni-PTO. We predict thatNi-PTOsolid solutions should have a direct band gap in the visible light energy range, with polarization similar to the parent PbTiO3. This combination of properties makes Ni-PTO solid solutions promising candidate materials for solar energy conversion devices.
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