Theoretical study of structural, electronic and optical properties of Ba Pb1−S, Ba Pb1−Se and Ba Pb1−Te ternary alloys using FP-LAPW approach
| Autor: | Rahul Bhattacharjee, Surya Chattopadhyaya |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Bulk modulus
Condensed matter physics Band gap Chemistry Mechanical Engineering Metals and Alloys 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Optical conductivity Condensed Matter::Materials Science Lattice constant Mechanics of Materials 0103 physical sciences Materials Chemistry Density functional theory 010306 general physics 0210 nano-technology Electronic band structure Ternary operation |
| Zdroj: | Journal of Alloys and Compounds. 694:1348-1364 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2016.10.096 |
| Popis: | The structural, electronic and optical properties of Ba x Pb 1− x S, Ba x Pb 1− x Se and Ba x Pb 1− x Te alloys for 0 ≤ x ≤ 1 in their rock-salt (B1) crystallographic phase have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method under the framework of density functional theory (DFT). Using the Wu-Cohen generalized-gradient approximation (WC-GGA) parameterization scheme, ground-state structural parameters such as equilibrium lattice constants, bulk modulus and its pressure derivatives are calculated and deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence have been observed for the alloys. Electronic band structures and density of states have been calculated using Tran-Blaha modified Becke-Johnson (TB-mBJ) parameterization scheme to study the electronic properties of the binary compounds and their ternary alloys. In addition, Engel-Vosko generalized gradient approximation (EV-GGA) and WC-GGA induced energy band gaps have also been calculated for comparison. Using the approach of Zunger and co-workers, the microscopic origins of band gap bowing have been discussed in term of volume deformation, charge exchange and structural relaxation. Optical properties of the binary compounds and their ternary alloys have been calculated in terms of their respective dielectric function, refractive index, reflectivity and optical conductivity. Few calculated results are compared with available experimental and other theoretical data. |
| Databáze: | OpenAIRE |
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