First-principles investigations of the structural, optoelectronic, magnetic and thermodynamic properties of hydride perovskites XCuH3 (X = Co, Ni, Zn) for hydrogen storage applications
Shafqat Hayat, R.M. Arif Khalil, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain
Topics & Concepts
Materials scienceDensity functional theoryHydrogen storageHydrideHydrogenMetalValence (chemistry)Thermoelectric effectBand gapDensity of statesCondensed matter physicsThermodynamicsComputational chemistryChemistryOptoelectronicsPhysicsAlloyMetallurgyOrganic chemistryHydrogen Storage and MaterialsAdvanced Battery Materials and TechnologiesAdvanced battery technologies research