Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co, & Zn) for hydrogen storage applications

Shafqat Hayat, R.M. Arif Khalil, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain

2021Journal of Computational Electronics67 citationsDOI

Topics & Concepts

Hydrogen storageDensity functional theoryMaterials scienceLattice constantHydrideAb initioBulk modulusHydrogenDensity of statesBand gapComputational chemistryCondensed matter physicsMetalChemistryComposite materialOptoelectronicsOpticsMetallurgyOrganic chemistryPhysicsDiffractionAlloyHydrogen Storage and MaterialsAdvanced Battery Materials and TechnologiesMXene and MAX Phase Materials

Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co, &amp; Zn) for hydrogen storage applications

Topics & Concepts

Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co, & Zn) for hydrogen storage applications