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First-principles calculations to investigate Structural, Electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru)

Muhammad Usman, Muhammad Bilal Tahir, Soumaya Gouadria, N.R. Khalid, Jalil Rahman, Faisal Ali, Mariam Khan, Hamid Ali, Hussein Alrobei, Meshal Alzaid, Meshal Alzaid

2023Computational and Theoretical Chemistry25 citationsDOI

Topics & Concepts

ChemistryCASTEPDensity functional theoryBand gapValence (chemistry)Atomic orbitalLattice constantDirect and indirect band gapsElectronic band structureRefractive indexElectronic structureMolecular physicsCondensed matter physicsOptoelectronicsComputational chemistryDiffractionOpticsOrganic chemistryQuantum mechanicsElectronPhysicsHeusler alloys: electronic and magnetic propertiesMultiferroics and related materialsThermal Expansion and Ionic Conductivity
First-principles calculations to investigate Structural, Electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru) | Litcius