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First-principles Study of Structural, Electronic and Optical Properties of SrS(subscript 1-x)Se(subscript x) Alloys
並列摘要
On the basis of ab initio calculations employing density functional theory (DFT) we investigate the structural, electronic, and optical properties of two binaries: SrS and SrSe in rock-salt structures. In addition several compositions with various ordered structures of SrS(subscript 1-x)Se(subscript x) alloys were studied. The calculations are performed using the full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA), and two developed refinements, namely the generalized gradient approximation (GGA) of Perdew et al. for the structural properties and Engel-Vosko for the band structure calculations. The structural properties of these materials, in particular the composition dependence on the lattice constant is found to be linear. Also a linear relationship was found between the theoretical band gaps and 1/a^2 (where a is the lattice constant). Furthermore, in order to understand the optical properties of SrS(subscript 1-x)Se(subscript x) alloy, the dielectric function, refractive index, and extinction coefficient are calculated for radiation up to 30 eV.
並列關鍵字
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