Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations
Samah Al‐Qaisi, P. Raics, Thamraa Alshahrani, R. Ahmed, Bakhtiar Ul Haq, Sohail Afzal Tahir, Mohamed Khuili, Q. Mahmood
Topics & Concepts
Materials scienceBand gapThermoelectric effectDensity functional theoryElectronic structureDirect and indirect band gapsAb initioSpinelElectronic band structureAnisotropySemiconductorAb initio quantum chemistry methodsCondensed matter physicsThermodynamicsComputational chemistryOptoelectronicsChemistryOpticsMoleculePhysicsMetallurgyOrganic chemistryHeusler alloys: electronic and magnetic propertiesChalcogenide Semiconductor Thin FilmsMagnetic and transport properties of perovskites and related materials