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First principle investigations of the physical properties of hydrogen-rich MgH sub(2)

Hydrogen being a cleaner energy carrier has increased the importance of hydrogen-containing light metal hydrides, in particular those with large gravimetric hydrogen density like magnesium hydride (MgH sub(2)). In this study, density functional and density functional perturbation theories are combin...

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Published in:Physica scripta 2013-02, Vol.88 (6), p.1-8
Main Authors: Zarshenas, Mohammed, Ahmed, R, Kanoun, Mohammed Benali, ul Haq, Bakhtiar, Isa, Ahmad Radzi Mat, Goumri-Said, Souraya
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container_title Physica scripta
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creator Zarshenas, Mohammed
Ahmed, R
Kanoun, Mohammed Benali
ul Haq, Bakhtiar
Isa, Ahmad Radzi Mat
Goumri-Said, Souraya
description Hydrogen being a cleaner energy carrier has increased the importance of hydrogen-containing light metal hydrides, in particular those with large gravimetric hydrogen density like magnesium hydride (MgH sub(2)). In this study, density functional and density functional perturbation theories are combined to investigate the structural, elastic, thermodynamic, electronic and optical properties of MgH sub(2). Our structural parameters calculated with those proposed by Perdew, Burke and Ernzerof generalized gradient approximation (PBE-GGA) and Wu-Cohen GGA (WC-GGA) are in agreement with experimental measurements, however the underestimated band gap values calculated using PBE-GGA and WC-GGA were greatly improved with the GGA suggested by Engle and Vosko and the modified Becke-Johnson exchange correlation potential by Trans and Blaha. As for the thermodynamic properties the specific heat values at low temperatures were found to obey the T super(3) rule and at higher temperatures Dulong and Petit's law. Our analysis of the optical properties of MgH sub(2) also points to its potential application in optoelectronics.
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subjects Carrier density
Density
Electronics
Hydrogen storage
Magnesium
Mathematical analysis
Metal hydrides
Optical properties
title First principle investigations of the physical properties of hydrogen-rich MgH sub(2)
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