First-principles investigations for the structural, optoelectronic and hydrogen storage properties of double perovskite KNaMg2F6-xHx and KNaAe2H6(Ae=Be, Mg, Ca)
Tian‐Yu Tang, Yan-Lin Tang, Yan-Lin Tang
Topics & Concepts
Hydrogen storageBand gapIonic bondingMaterials sciencePerovskite (structure)Density functional theoryDesorptionHydrogenSemiconductorAbsorption edgeChemical physicsOptoelectronicsChemistryPhysical chemistryComputational chemistryCrystallographyIonComposite materialAlloyAdsorptionOrganic chemistryHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityHeusler alloys: electronic and magnetic properties