First-principles calculations of vibrational and optical properties of half-Heusler NaScSi
İlknur Kars Durukan, Y.Ö. Çiftçi
Topics & Concepts
Bulk modulusMaterials scienceDensity functional theoryPhononLattice constantAb initioBand gapElectronic band structureCondensed matter physicsHeat capacityDensity of statesHeusler compoundLocal-density approximationElastic modulusThermodynamicsElectronic structureDiffractionComputational chemistryPhysicsOpticsQuantum mechanicsChemistryComposite materialOptoelectronicsHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsIntermetallics and Advanced Alloy Properties