Electronic structure, optical, phonon, mechanical, thermodynamic, and hydrogen storage properties of A2VH6 (A = Ca, Sr, Ba) perovskite hydrides by DFT calculations
K. El Kihel, Z. El Fatouaki, A. Tahiri, M. Idiri, M. El Bouziani
Topics & Concepts
Hydrogen storageHydrideMaterials sciencePerovskite (structure)Density functional theoryHydrogenGround statePhysical chemistryCrystallographyStructural stabilityPhase (matter)PhononBulk modulusThermodynamicsThermal stabilityDesorptionElectronic structureAb initioOctahedronAb initio quantum chemistry methodsMetalMolecular vibrationDopingDensity of statesAbsorption spectroscopyLattice (music)Solid solutionLattice constantComputational chemistryCrystal structureGravimetric analysisBrittlenessIntermetallicHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityBoron and Carbon Nanomaterials Research