First-principles calculations on the electronic and vibrational properties of β-V2O5 |
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引用本文: | 周波,苏庆,贺德衍.First-principles calculations on the electronic and vibrational properties of β-V2O5[J].中国物理 B,2009,18(11):4988-4994. |
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作者姓名: | 周波 苏庆 贺德衍 |
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作者单位: | Department of Physics, Lanzhou University, Lanzhou 730000,
China;Department of Physics, Lanzhou University, Lanzhou 730000,
China;Department of Physics, Lanzhou University, Lanzhou 730000,
China |
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基金项目: | Project supported by the Teaching
and Research Award Program for Outstanding Young Teachers in High
Education Institutions of MOE, China. |
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摘 要: | Using a first-principles approach based on density functional theory,this paper studies the electronic and dynamical properties of β-V2O5.A smaller band gap and much wider split-off bands have been observed in comparison with αV2O5.The Ramanand infrared-active modes at the Γ point of the Brillouin zone are evaluated with LO/TO splitting,where the symbol denotes the longitudinal and transverse optical model.The nonresonant Raman spectrum of a βV2O5 powder sample is also computed,providing benchmark theoretical results for the assignment of the experimental spectrum.The computed spectrum agrees with the available experimental data very well.This calculation helps to gain a better understanding of the transition from αto β-V2O5.
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关 键 词: | ab initio β-V2O5 density functional perturbation theory Raman spectrum |
收稿时间: | 1/5/2009 12:00:00 AM |
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