An ab-initio study of structure and mechanical properties of rocksalt ZrN and its bilayers
Fatemeh Shirvani, Aliasghar Shokri, Bahram Abedi Ravan
Topics & Concepts
Zirconium nitrideDensity functional theoryLattice constantAb initioMaterials scienceCondensed matter physicsLocal-density approximationElectronic band structurePhononNitrideElectronic structureDensity of statesZirconiumThermodynamicsChemistryComputational chemistryNanotechnologyMetallurgyPhysicsTitanium nitrideQuantum mechanicsLayer (electronics)DiffractionOrganic chemistryMetal and Thin Film MechanicsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials