First principles study of the structural, mechanical and optical properties of Li6PS5X (X= Cl, I) argyrodite compounds
Muhammad Munsif, Matiullah Shah, Zakir Ullah, Muhammad Waqar Ashraf, Muhammad Fayaz, Hessa A. Alsalmah, G. Murtaza
Topics & Concepts
Density functional theoryBand gapRefractive indexLattice constantMaterials scienceBulk modulusDirect and indirect band gapsShear modulusElastic modulusAnisotropyElectronic band structureCondensed matter physicsThermodynamicsComputational chemistryComposite materialChemistryOpticsOptoelectronicsDiffractionPhysicsInorganic Chemistry and MaterialsMXene and MAX Phase MaterialsHeusler alloys: electronic and magnetic properties