| Popis: |
Electronic structure, optical and transport properties of double perovskite BaMgLaBiO6 have been investigated theoretically with density functional theory (DFT) implemented in WIEN2k code. The structure is optimized to achieve the minimum energy at the ground state and the optimized lattice parameters. The calculated formation energy shows the stability of the compound, which confirms the possibility of synthesizing it. A band-gap of 2.7 eV is calculated with generalized gradient approximation (GGA) and further improvement, i.e., 3.8 eV is achieved with modified Becke-Johnson (mBJ) exchange potential. The electron density plots show both the covalent and ionic nature between the atoms. The calculated total density of states shows a good agreement with the band structure. The optical parameters are also calculated and a good optical conductivity is achieved in the selected energy range. The figure of merit is achieved up to 0.71 with mBJ which shows the suitability of the studied material for alternative energy devices. The overall response of the compound makes it a potential candidate for LED’s, lasers, power switching and thermoelectric applications. |
