Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)
S. Alnujaim, A. Bouhemadou, Abdelhak Bedjaoui, S. Bin‐Omran, Y. Al‐Douri, R. Khenata, S. Maabed
Topics & Concepts
Ab initio quantum chemistry methodsAb initioAnisotropyCondensed matter physicsDensity functional theoryBand gapSemiconductorMaterials scienceLattice constantDirect and indirect band gapsElectronic band structureIsotropyElectronic structureElastic modulusChemistryComputational chemistryOpticsOptoelectronicsPhysicsMoleculeDiffractionComposite materialOrganic chemistryChalcogenide Semiconductor Thin FilmsCrystal Structures and PropertiesHeusler alloys: electronic and magnetic properties