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Chin. Phys. B, 2009, Vol. 18(11): 4988    DOI: 10.1088/1674-1056/18/11/062
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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

Zhou Bo, Su Qing, He De-Yan
Department of Physics, Lanzhou University, Lanzhou 730000, China
Abstract  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.
Keywords:  β-V2O_5      density functional perturbation theory      Raman spectrum      ab initio  
Received:  05 January 2009      Revised:  27 February 2009      Published:  20 November 2009
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Ps (Other inorganic compounds)  
  78.30.Hv (Other nonmetallic inorganics)  
  63.20.-e (Phonons in crystal lattices)  
Fund: Project supported by the Teaching and Research Award Program for Outstanding Young Teachers in High Education Institutions of MOE, China.

Cite this article: 

Zhou Bo, Su Qing, He De-Yan First-principles calculations on the electronic and vibrational properties of β-V2O5 2009 Chin. Phys. B 18 4988

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