First-principles study of structural phase transformation and electronic structure of ZnO under high pressures
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作者:
Hao, Junhua
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机构:
Department of Physics, Ren'ai College of Tianjin University, Tianjin 301636, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Hao, Junhua
[1
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Wu, Zhiqiang
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机构:
School of Physics, Nankai University, Tianjin 300071, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Wu, Zhiqiang
[2
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Wang, Zheng
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School of Physics, Nankai University, Tianjin 300071, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Wang, Zheng
[2
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Jin, Qinghua
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机构:
School of Physics, Nankai University, Tianjin 300071, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Jin, Qinghua
[2
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Li, Baohui
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School of Physics, Nankai University, Tianjin 300071, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Li, Baohui
[2
]
Ding, Datong
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机构:
School of Physics, Nankai University, Tianjin 300071, ChinaDepartment of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
Ding, Datong
[2
]
机构:
[1] Department of Physics, Ren'ai College of Tianjin University, Tianjin 301636, China
[2] School of Physics, Nankai University, Tianjin 300071, China
Electronic density of states - Local density approximation - Metals - Zinc oxide - Equations of state - Zinc sulfide - Energy gap - II-VI semiconductors - Electronic structure - Sodium chloride;
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摘要:
Equation of state and phase transformation of ZnO in wurtzite structure and NaCl structure under high pressures are studied using density function theory (DFT) formalism. We analyze structural properties, including lattice constant, electronic density of states and band gap. The results are in good agreement with experimental and other theoretical results. It is found that the calculated phase trasformation pressure of metallic oxides using local density approximation (LDA) is generally higher than experimental results. Calculated results using generalized gradient approximation (GGA) are in good agreement with experiments.