The structural, mechanical and electronic properties of NbXSi (X=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds from first-principles calculations
Dan Hong, Wei Zeng, Fusheng Liu, Bin Tang, Qi‐Jun Liu
Topics & Concepts
Mulliken population analysisDensity functional theoryBulk modulusTernary operationMaterials scienceShear modulusDensity of statesPopulationElectronic structureAnisotropyCharge densityCrystallographyComputational chemistryCondensed matter physicsChemistryComposite materialPhysicsProgramming languageSociologyDemographyComputer scienceQuantum mechanicsIron-based superconductors researchSemiconductor materials and interfacesHeusler alloys: electronic and magnetic properties