First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)
Murat Çanlı, Esin İlhan, Nihat Arıkan
Topics & Concepts
PseudopotentialMaterials scienceDensity functional theoryLattice constantAb initioDensity of statesCondensed matter physicsFermi levelHeat capacityThermodynamicsAb initio quantum chemistry methodsPhononLocal-density approximationElectronic structureComputational chemistryPhysicsQuantum mechanicsChemistryMoleculeDiffractionElectronHeusler alloys: electronic and magnetic propertiesBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials