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

doi:10.1088/1674-1056/22/6/067102

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/22/6/067102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

郭三栋

Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221116, China

收稿日期:2012-09-11 修回日期:2012-10-29 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the Fundamental Research Funds for the Central Universities (Grant No. 2013QNA32).

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

Received:2012-09-11 Revised:2012-10-29 Online:2013-05-01 Published:2013-05-01
Contact: Guo San-Dong E-mail:gsd@iphy.ac.cn
Supported by:
Project supported by the Fundamental Research Funds for the Central Universities (Grant No. 2013QNA32).

摘要/Abstract

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 structure instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability C_v (phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment.

关键词: semiconductor, double perovskite structure, density-functional theory

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 C_v (phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment.

Key words: semiconductor, double perovskite structure, density-functional theory

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

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)

郭三栋. Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba₂ZnWO₆[J]. 中国物理B, 2013, 22(6): 67102-067102.

Guo San-Dong (郭三栋). Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba₂ZnWO₆[J]. Chin. Phys. B, 2013, 22(6): 67102-067102.

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

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

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