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Chin. Phys. B, 2013, Vol. 22(6): 067102    DOI: 10.1088/1674-1056/22/6/067102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6

Guo San-Dong (郭三栋)
Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116, China
Abstract  The electronic structures, optical dielectric functions, elastic properties, and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation. The density of states and distributions of charge density show that O and Ba tend toward ionic bond, but O and W or Zn display the covalent bond character. The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor. The static value 2.28 of the refractive index is attained. The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy. The phonon dispersion is calculated, suggesting no structure instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability Cv (phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment.
Keywords:  semiconductor      double perovskite structure      density-functional theory  
Received:  11 September 2012      Revised:  29 October 2012      Accepted manuscript online: 
PACS:  71.20.-b (Electron density of states and band structure of crystalline solids)  
  78.20.-e (Optical properties of bulk materials and thin films)  
  62.20.-x (Mechanical properties of solids)  
  63.20.-e (Phonons in crystal lattices)  
Fund: Project supported by the Fundamental Research Funds for the Central Universities (Grant No. 2013QNA32).
Corresponding Authors:  Guo San-Dong     E-mail:  gsd@iphy.ac.cn

Cite this article: 

Guo San-Dong (郭三栋) Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6 2013 Chin. Phys. B 22 067102

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