Abstract
Structural and optoelectronic properties of BaSe and BaS compounds and their ternary mixed crystals BaSe1-xSx for 0 ≤ x ≤ 1 which crystallize in NaCl-type structure (B1) have been studied with density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) methodology. Structural properties of the binary compounds and their ternary alloys have been investigated using both generalized-gradient approximations (WC-GGA) developed by Wu-Cohen and (PBE-GGA) developed Perdew-Burke-Ernzerhof. For the electronic properties, in addition to WC-GGA, the recently developed modified Becke and Johnson (mBJ) potential was also used. The concentration dependences of lattice parameter, bulk modulus and band gap for the alloys exhibit nonlinearity. Optical properties of the alloys have been calculated in terms of their respective dielectric function, refractive index, and reflectivity.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
