First-principles calculations to investigate structural, elastic, electronic and optical properties of A2OsH6 for storage hydrogen and optoelectronic devices
Sarra Menakh, B. Daoudi, A. Boukraa, Khaled Ferkous
Topics & Concepts
WIEN2kMaterials scienceBand gapHydrogen storageDensity functional theoryOptical conductivityElectronic band structureOptoelectronicsWork (physics)Molar absorptivityHydrideSemiconductorAb initioAb initio quantum chemistry methodsElectronic structureHydrogenCondensed matter physicsOpticsChemistryComputational chemistryLocal-density approximationPhysical chemistryThermodynamicsComposite materialMoleculePhysicsMetalOrganic chemistryMetallurgyAlloyHydrogen Storage and MaterialsNuclear Materials and PropertiesSuperconductivity in MgB2 and Alloys