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First-principles calculations to investigate the structural, electronic, optical, mechanical, and thermodynamic properties of double perovskites Ba2WB′O6 (B′ = Co, Fe, Mn, Ni, and Zn)

Saima Ahmad Shah, Mudasser Husain, Vineet Tirth, Ahmed Azzouz‐Rached, Nasir Rahman, Aurangzeb Khan

2024Optik35 citationsDOI

Topics & Concepts

Debye modelBulk modulusBand gapMaterials scienceWIEN2kDirect and indirect band gapsLattice constantOptical conductivityPerovskite (structure)PhononStructural stabilityElectronic band structureCondensed matter physicsElectronic structureDensity of statesDensity functional theoryChemistryLocal-density approximationCrystallographyDiffractionComputational chemistryOpticsOptoelectronicsPhysicsComposite materialStructural engineeringEngineeringHeusler alloys: electronic and magnetic propertiesMagnetic and transport properties of perovskites and related materialsFerroelectric and Piezoelectric Materials
First-principles calculations to investigate the structural, electronic, optical, mechanical, and thermodynamic properties of double perovskites Ba2WB′O6 (B′ = Co, Fe, Mn, Ni, and Zn) | Litcius