Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

The Structural, Elastic, Electronic, Vibrational and Gravimetric Hydrogen Capacity Properties of the Perovskite Type Hydrides: DFT Study

Version 1 : Received: 15 October 2021 / Approved: 19 October 2021 / Online: 19 October 2021 (10:37:03 CEST)

How to cite: Bayhan, Ü.; Yilmaz, İ. The Structural, Elastic, Electronic, Vibrational and Gravimetric Hydrogen Capacity Properties of the Perovskite Type Hydrides: DFT Study. Preprints 2021, 2021100269 (doi: 10.20944/preprints202110.0269.v1). Bayhan, Ü.; Yilmaz, İ. The Structural, Elastic, Electronic, Vibrational and Gravimetric Hydrogen Capacity Properties of the Perovskite Type Hydrides: DFT Study. Preprints 2021, 2021100269 (doi: 10.20944/preprints202110.0269.v1).

Abstract

The structural, elastic, anisotropic elastic, electronic, vibrational and properties of the Perovskite type Hydrides RbXH3 (X = Be, Ca, Mg) were performed via Vienna Ab – initio Simulation Pac-kage (VASP) based on Density Functional Theory (DFT). Our results have exhibited a well-agreement with previous calculations and experiments for each compound. In order to de-termine physical properties of RbXH3 has been used the Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional at this study. Present compounds were found to be mechanically stable as well as their gravimetric hydrogen storage capacities has been investigated. The Perovskite type Hydrides RbBeH3 and RbMgH3 has an indirect bandgap of 0.274 eV and 2.209 eV while RbCaH3 has a direct bandgap of 3.274 eV respectively and therefo-re these compounds has shown a semiconductor behaviour at equilibrium. Besides directional dependence of anisotropic properties was visualized by representing them with maximum - mi-nimum points..

Keywords

Hydrogen; DFT; Electronic Properties; Energy Storage; Perovskite type Hydrides

Subject

PHYSICAL SCIENCES, General & Theoretical Physics

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