Ab initio study of structural, electronic and optical properties of Ca1−xSrxS compounds |
| |
Authors: | A Shaukat Y Saeed S Nazir N Ikram M Tanveer |
| |
Institution: | aDepartment of Physics, GC University, 38000 Faisalabad, Pakistan;bCentre for Solid State Physics, University of the Punjab, 54590 Lahore, Pakistan |
| |
Abstract: | Full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory has been used to calculate structural, electronic and optical properties of Ca1−xSrxS, an alkali earth chalcogenide, with varying compositional parameter x in the range 0<x<1. Whereas the structural properties are discussed in terms of charge transfer between the two cations, calculated electronic band structure and density of states have been analyzed in terms of contribution from the S p, Ca d and Sr d states. Furthermore, we have calculated some optical properties such as real and imaginary parts of dielectric constant, ε(ω), and the calculated results have been discussed in comparison with the existing experimental data and other theoretical calculations. |
| |
Keywords: | CaSrS alloys Density functional theory LDA GGA Electronic structure Optical properties |
本文献已被 ScienceDirect 等数据库收录! |
|