Structural, mechanical, electronic, vibrational and thermoelectric properties of novel double perovskites Ba2MgPdO6 and Ba2MgPtO6 within DFT framework
Yashi Jain, Shaikh Sameer Muneersab, Deepika Shrivastava, Rajnish Kurchania
Topics & Concepts
PhononMaterials scienceDensity functional theoryThermoelectric effectBrillouin zoneBulk modulusBand gapCondensed matter physicsFigure of meritThermoelectric materialsElectronic band structureElectronic structureStructural stabilityPerturbation theory (quantum mechanics)Poisson's ratioDirect and indirect band gapsElastic modulusThermodynamicsComputational chemistryQuantum mechanicsPhysicsPoisson distributionChemistryOptoelectronicsEngineeringStatisticsMathematicsComposite materialStructural engineeringAdvanced Thermoelectric Materials and DevicesHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity