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Density-functional theory investigation of electronic structure,elastic properties,optical properties,and lattice dynamics of Ba_2Zn WO_6

Density-functional theory investigation of electronic structure,elastic properties,optical properties,and lattice dynamics of Ba_2Zn WO_6
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摘要 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 structural 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. 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 structural 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.
作者 郭三栋
机构地区 Department of Physics
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第6期507-511,共5页 中国物理B(英文版)
基金 supported by the Fundamental Research Funds for the Central Universities (Grant No. 2013QNA32)
关键词 SEMICONDUCTOR double perovskite structure density-functional theory semiconductor, double perovskite structure, density-functional theory
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