A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional

Abdullah Candan, A.K. Kushwaha

2021Materials Today Communications25 citationsDOI

Topics & Concepts

Materials scienceParamagnetismCondensed matter physicsBand gapDensity functional theoryOptical conductivityAntiferromagnetismDirect and indirect band gapsSemiconductorPhase (matter)Computational chemistryOptoelectronicsChemistryPhysicsOrganic chemistryHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research

A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional

Topics & Concepts

A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional