Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
Hafiz Hamid Raza, G. Murtaza, Maleeha Shafiq
Topics & Concepts
ChemistryDebye modelWIEN2kThermodynamicsRefractive indexHeat capacityBand gapInternal energyDensity functional theoryCondensed matter physicsComputational chemistryOpticsPhysicsLocal-density approximationHydrogen Storage and MaterialsSuperconductivity in MgB2 and AlloysBoron and Carbon Nanomaterials Research