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First principles study on electronic structure and optical properties of quaternary arsenide oxides YZnAsO and LaZnAsO

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Abstract

The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory (DFT) within generalized gradient approximation (GGA). The band structure along the higher symmetry axes in the Brillouin zone, the density of states (DOS) and the partial density of states (PDOS) were presented. The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV, respectively. The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits. The dielectric function, reflectivity, absorption coefficient, refractive index, electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.

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Authors and Affiliations

  1. Department of Basic Teaching, Hunan Institute of Technology, Hengyang, 421000, China

    Yi-ming Shi  (施毅敏)

  2. School of Metallurgical Science and Engineering, Central South University, Changsha, 410083, China

    Shao-long Ye  (叶绍龙)

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  1. Yi-ming Shi  (施毅敏)
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  2. Shao-long Ye  (叶绍龙)
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Correspondence to Yi-ming Shi  (施毅敏).

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Foundation item: Project(50474051) supported by the National Natural Science Foundation of China

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Shi, Ym., Ye, Sl. First principles study on electronic structure and optical properties of quaternary arsenide oxides YZnAsO and LaZnAsO. J. Cent. South Univ. Technol. 18, 998–1003 (2011). https://doi.org/10.1007/s11771-011-0793-4

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  • DOI: https://doi.org/10.1007/s11771-011-0793-4

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