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

Handle URI:
http://hdl.handle.net/10754/563110
Title:
First principle investigations of the physical properties of hydrogen-rich MgH2
Authors:
Zarshenas, Mohammed; Ahmed, Rashid; Kanoun, Mohammed; Ul Haq, Bakhtiar; Isa, Ahmad Radzi Mat; Goumri-Said, Souraya
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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Publisher:
IOP Publishing
Journal:
Physica Scripta
Issue Date:
28-Nov-2013
DOI:
10.1088/0031-8949/88/06/065704
Type:
Article
ISSN:
00318949
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorZarshenas, Mohammeden
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorIsa, Ahmad Radzi Maten
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T11:36:01Zen
dc.date.available2015-08-03T11:36:01Zen
dc.date.issued2013-11-28en
dc.identifier.issn00318949en
dc.identifier.doi10.1088/0031-8949/88/06/065704en
dc.identifier.urihttp://hdl.handle.net/10754/563110en
dc.description.abstractHydrogen 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.en
dc.description.sponsorshipThe 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.en
dc.publisherIOP Publishingen
dc.titleFirst principle investigations of the physical properties of hydrogen-rich MgH2en
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhysica Scriptaen
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 Johor, Malaysiaen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.