✦ LIBER ✦

First-principles study of structural, electronic and optical properties of orthorhombic

✍ Scribed by Qi-Jun Liu; Zheng-Tang Liu; Yun-Fang Liu; Li-Ping Feng; Hao Tian; Jian-Gang Ding

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 907 KB
Volume: 150
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2010.08.011

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✦ Synopsis

We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles densityfunctional theory (DFT). Our calculated structural parameters are in good agreement with the previous theoretical and experimental data. Band structure, density of states and chemical bonding have been systematically studied. Furthermore, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, loss function and optical conductivity are calculated, which show an optical anisotropy in the components of polarization directions (100), ( 010) and ( 001).

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