Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)
A. İyigör, Selgin Al, Nihat Arıkan
Topics & Concepts
PseudopotentialDensity functional theoryMaterials scienceLattice constantPhononCondensed matter physicsPlane waveElectronic structureStructural stabilityAnisotropyElectronic band structureMetalDiffractionComputational chemistryMetallurgyChemistryPhysicsQuantum mechanicsEngineeringStructural engineeringHeusler alloys: electronic and magnetic propertiesBoron and Carbon Nanomaterials ResearchAdvanced Thermoelectric Materials and Devices