First-principles study of optical properties of SrZrO(3) in cubic phase

作者：Feng Zhenbao; Hu Haiquan; Cui Shouxin; Bai Chenglin

来源：Solid State Communications, 2008, 148(9-10): 472-475.

DOI：10.1016/j.ssc.2008.08.030

• SrZrO(3)
• Electronic structure
• FP-LAPW plus lo
• Optical properties

The optical properties in the core-level spectra of cubic SrZrO(3) are calculated by using the full potential linearized augmented plane wave plus local orbitals method. The calculated lattice parameters are in good agreement with the experimental data. The complex dielectric function, reflectivity, absorption coefficient and real part of the optical conductivity are calculated. Furthermore, using the calculated band structure together with the density of states we have analyzed the interband contribution to the optical properties of cubic SrZrO(3).

• 出版日期2008-12