First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y = Mo, Tc) full Heusler compounds
Ashwani Kumar, Shakeel Ahmad Sofi, Tarun Chandel, Naveen Thakur
Topics & Concepts
WIEN2kThermoelectric effectCondensed matter physicsBrillouin zoneChemistryDensity functional theoryThermoelectric materialsElectronic band structureDebye modelBand gapFermi levelSeebeck coefficientThermodynamicsLocal-density approximationComputational chemistryPhysicsQuantum mechanicsElectronHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsAdvanced Thermoelectric Materials and Devices