DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications

Hydrogen storage has become a challenge for researchers of this era because it is a cheap, clean, and non-pollutant element existing in nature. The current study has been performed in order to calculate the structural, electronic, optical, and magnetic properties of perovskite hydrides XGaH3 (X = Rb...

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Bibliographic Details
Published in:AIP advances 2021-02, Vol.11 (2), p.025032-025032-14
Main Authors: Khalil, R. M. Arif, Hayat, Shafqat, Hussain, Muhammad Iqbal, Rana, Anwar Manzoor, Hussain, Fayyaz
Format: Article
Language:English
Subjects:
Approximation
Cesium
Density functional theory
Density of states
Electronic properties
Energy dissipation
Energy gap
Ferromagnetism
First principles
Gravimetry
Hydrides
Hydrogen
Hydrogen storage
Lattice parameters
Magnetic properties
Mathematical analysis
Optical properties
Perovskites
Pollutants
Storage capacity
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