First principle study on electronic structure, structural phase stability, optical and vibrational properties of Ba2ScMO6 (M = Nb, Ta)
| Autor: | Balasubramaniam Rameshe, Balan Palanivel, Ramaswamy Murugan |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Materials science
Condensed matter physics Band gap Statistical and Nonlinear Physics 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics Optical conductivity WIEN2k 0103 physical sciences First principle 010306 general physics 0210 nano-technology Ground state Electronic band structure Refractive index |
| Zdroj: | International Journal of Modern Physics B. 30:1550246 |
| ISSN: | 1793-6578 0217-9792 |
| DOI: | 10.1142/s021797921550246x |
| Popis: | First principle calculations are performed to investigate the electronic structure, structural phase stability, optical and vibrational properties of double perovskite oxide semiconductors namely Ba2ScMO6 (M = Nb, Ta) in the cubic symmetry using WIEN2k. In order to study the ground state properties of these compounds, the total energies are calculated as a function of reduced volumes and fitted with Brich Murnaghan equation. The estimated ground state parameters are comparable with the available experimental data. Calculations of electronic band structure on these compounds reveal that both Ba2ScNbO6 and Ba2ScTaO6 exhibit a semiconducting behavior with a direct energy gap of 2.78 and 3.15 eV, respectively. To explore the optical transitions in these compounds, the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, optical absorption coefficient, real part of optical conductivity and the energy-loss function are calculated at ambient pressure and analyzed. The collective Raman active modes of the atoms of these materials are also calculated in order to understand the structural stability of these compounds. |
| Databáze: | OpenAIRE |
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