中国物理B ›› 2009, Vol. 18 ›› Issue (11): 4988-4994.doi: 10.1088/1674-1056/18/11/062

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First-principles calculations on the electronic and vibrational properties of β-V2O5

周波, 苏庆, 贺德衍   

  1. Department of Physics, Lanzhou University, Lanzhou 730000, China
  • 收稿日期:2009-01-05 修回日期:2009-02-27 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    Project supported by the Teaching and Research Award Program for Outstanding Young Teachers in High Education Institutions of MOE, China.

First-principles calculations on the electronic and vibrational properties of $\beta$-V2O5

Zhou Bo(周波), Su Qing(苏庆), and He De-Yan(贺德衍)   

  1. Department of Physics, Lanzhou University, Lanzhou 730000, China
  • Received:2009-01-05 Revised:2009-02-27 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    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-V2O_5. A smaller band gap and much wider split-off bands have been observed in comparison with α -V2O_5. The Raman- and infrared-active modes at the \varGamma 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 β-V2O_5 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 α - to β-V2O_5.

关键词: ab initio, β-V2O_5, density functional perturbation theory, Raman spectrum

Abstract: Using a first-principles approach based on density functional theory, this paper studies the electronic and dynamical properties of $\beta$-V2O5. A smaller band gap and much wider split-off bands have been observed in comparison with $\alpha$-V2O5. The Raman- and infrared-active modes at the $\varGamma$  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 $\beta$-V2O5 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 $\alpha$- to $\beta$-V2O5.

Key words: ab initio , $\beta$-V2O5, density functional perturbation theory , Raman spectrum

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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71.20.Ps (Other inorganic compounds) 78.30.Hv (Other nonmetallic inorganics) 63.20.-e (Phonons in crystal lattices)