First principle investigations of the physical properties of hydrogen-rich MgH2

Zarshenas, Mohammed; Ahmed, Rashid; Kanoun, Mohammed; Ul Haq, Bakhtiar; Isa, Ahmad Radzi Mat; Goumri-Said, Souraya

First principle investigations of the physical properties of hydrogen-rich MgH2

Type

Article

Authors

Zarshenas, Mohammed
Ahmed, Rashid
Kanoun, Mohammed
Ul Haq, Bakhtiar
Isa, Ahmad Radzi Mat
Goumri-Said, Souraya

KAUST Department

KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division

Online Publication Date

2013-11-28

Print Publication Date

2013-12-01

Date

2013-11-28

Abstract

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 (MgH2). In this study, density functional and density functional perturbation theories are combined to investigate the structural, elastic, thermodynamic, electronic and optical properties of MgH2. 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 T3 rule and at higher temperatures Dulong and Petit's law. Our analysis of the optical properties of MgH2 also points to its potential application in optoelectronics. © 2013 The Royal Swedish Academy of Sciences.

Citation

Zarshenas, M., Ahmed, R., Kanoun, M. B., ul Haq, B., Mat Isa, A. R., & Goumri-Said, S. (2013). First principle investigations of the physical properties of hydrogen-rich MgH2. Physica Scripta, 88(6), 065704. doi:10.1088/0031-8949/88/06/065704

Acknowledgements

The authors would like to thank the financial support of the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) of this research work through grant numbers Q.J13000.7126.00J33; R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113. Moreover SGS wishes to thank the research computing service (KAUST-IT) for access to CASTEP code.