Electronic structure engineering of ZnO with the modified Becke-Johnson exchange versus the classical correlation potential approaches

Handle URI:
http://hdl.handle.net/10754/563132
Title:
Electronic structure engineering of ZnO with the modified Becke-Johnson exchange versus the classical correlation potential approaches
Authors:
Ul Haq, Bakhtiar; Ahmed, Rashid; Goumri-Said, Souraya; Shaari, Amiruddin; Afaq, Ahmad
Abstract:
In this study, we report investigations of structural and electronic properties of ZnO in wurtzite (WZ), rock salt (RS) and zinc-blende (ZB) phases. Calculations have been done with full-potential linearized augmented plane wave plus local orbital method developed within the frame work of Density Functional Theory (DFT). For structural properties investigations, Perdew and Wang proposed local density approximations (LDA) and Perdew et al. proposed generalized gradient approximations (GGA) have been applied. Where for electronic properties in addition to these, Tran-Blaha modified Becke-Johnson (mBJ) potential has been used. Our computed band gap values of ZnO in WZ and ZB phases with mBJ potential are significantly improved compared to those with LDA and GGA; however, in RS phase, energy gap is significantly overestimated compared to experimental measurements. The Zn-d band was found to be more narrower with mBJ potential than that of LDA and GGA. On the other hand, our evaluated crystal field splitting energy values overestimate the experimental values. © 2013 Taylor and Francis.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Informa UK Limited
Journal:
Phase Transitions
Issue Date:
Dec-2013
DOI:
10.1080/01411594.2012.755183
Type:
Article
ISSN:
01411594
Sponsors:
The authors would like to thank the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM)for their financial support of this research work through grant no. Q.J130000.7126.00J33; R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorShaari, Amiruddinen
dc.contributor.authorAfaq, Ahmaden
dc.date.accessioned2015-08-03T11:36:32Zen
dc.date.available2015-08-03T11:36:32Zen
dc.date.issued2013-12en
dc.identifier.issn01411594en
dc.identifier.doi10.1080/01411594.2012.755183en
dc.identifier.urihttp://hdl.handle.net/10754/563132en
dc.description.abstractIn this study, we report investigations of structural and electronic properties of ZnO in wurtzite (WZ), rock salt (RS) and zinc-blende (ZB) phases. Calculations have been done with full-potential linearized augmented plane wave plus local orbital method developed within the frame work of Density Functional Theory (DFT). For structural properties investigations, Perdew and Wang proposed local density approximations (LDA) and Perdew et al. proposed generalized gradient approximations (GGA) have been applied. Where for electronic properties in addition to these, Tran-Blaha modified Becke-Johnson (mBJ) potential has been used. Our computed band gap values of ZnO in WZ and ZB phases with mBJ potential are significantly improved compared to those with LDA and GGA; however, in RS phase, energy gap is significantly overestimated compared to experimental measurements. The Zn-d band was found to be more narrower with mBJ potential than that of LDA and GGA. On the other hand, our evaluated crystal field splitting energy values overestimate the experimental values. © 2013 Taylor and Francis.en
dc.description.sponsorshipThe authors would like to thank the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM)for their financial support of this research work through grant no. Q.J130000.7126.00J33; R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113.en
dc.publisherInforma UK Limiteden
dc.subjectDFTen
dc.subjectElectronic structureen
dc.subjectMBJ-GGAen
dc.subjectPhase transitionen
dc.subjectSemiconductorsen
dc.subjectZinc oxideen
dc.titleElectronic structure engineering of ZnO with the modified Becke-Johnson exchange versus the classical correlation potential approachesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhase Transitionsen
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia (UTM), Skudai, Johar, Malaysiaen
dc.contributor.institutionCenter of Excellence in Solid State Physics, University of the Punjab, Quid-e-Azam Campus, Lahore, Pakistanen
kaust.authorGoumri-Said, Sourayaen
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