Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources
Peeyush Kumar Kamlesh, Rohit Agrawal, Upasana Rani, Ajay Singh Verma
Topics & Concepts
WIEN2kDensity functional theoryThermoelectric effectAb initioMaterials scienceLattice constantThermal conductivityBand gapThermodynamicsThermoelectric materialsBoltzmann equationAb initio quantum chemistry methodsCondensed matter physicsComputational chemistryChemistryLocal-density approximationOptoelectronicsPhysicsQuantum mechanicsMoleculeOrganic chemistryComposite materialDiffractionHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsAdvanced Thermoelectric Materials and Devices