TY - JOUR
T1 - First principle investigations of the physical properties of hydrogen-rich MgH2
AU - Zarshenas, Mohammed
AU - Ahmed, Rashid
AU - Kanoun, Mohammed
AU - Ul Haq, Bakhtiar
AU - Isa, Ahmad Radzi Mat
AU - Goumri-Said, Souraya
N1 - KAUST Repository Item: Exported on 2020-10-01
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.
PY - 2013/11/28
Y1 - 2013/11/28
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563110
UR - https://iopscience.iop.org/article/10.1088/0031-8949/88/06/065704
UR - http://www.scopus.com/inward/record.url?scp=84890587164&partnerID=8YFLogxK
U2 - 10.1088/0031-8949/88/06/065704
DO - 10.1088/0031-8949/88/06/065704
M3 - Article
SN - 0031-8949
VL - 88
SP - 065704
JO - Physica Scripta
JF - Physica Scripta
IS - 6
ER -