Litcius/Paper detail

Electronic, optical, phonon properties, elastic, and the hydrogen storage density of CsXBr3 (X: Be, Mg, Ca) perovskites: Ab-initio calculations and molecular dynamic (MD) simulation

Immaculata J. Ikot, Hitler Louis, Udochukwu G. Chukwu, Providence B. Ashishie, Thomas O. Magu, Ernest C. Agwamba, Adedapo S. Adeyinka

2023Journal of Physics and Chemistry of Solids27 citationsDOI

Topics & Concepts

Hydrogen storageDensity functional theoryPerovskite (structure)Debye modelPhononChemistryCASTEPDensity of statesHydrogenBand gapElectronic structureValence (chemistry)ThermodynamicsPhysical chemistryMaterials scienceCondensed matter physicsComputational chemistryCrystallographyPhysicsOrganic chemistryHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityAdvanced Battery Materials and Technologies
Electronic, optical, phonon properties, elastic, and the hydrogen storage density of CsXBr3 (X: Be, Mg, Ca) perovskites: Ab-initio calculations and molecular dynamic (MD) simulation | Litcius