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dc.contributor.authorUl Haq, Bakhtiar
dc.contributor.authorAhmed, Rashid
dc.contributor.authorGoumri-Said, Souraya
dc.contributor.authorShaari, Amiruddin
dc.contributor.authorAfaq, Ahmad
dc.date.accessioned2015-08-03T11:36:32Z
dc.date.available2015-08-03T11:36:32Z
dc.date.issued2013-12
dc.identifier.issn01411594
dc.identifier.doi10.1080/01411594.2012.755183
dc.identifier.urihttp://hdl.handle.net/10754/563132
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.
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.
dc.publisherInforma UK Limited
dc.subjectDFT
dc.subjectElectronic structure
dc.subjectMBJ-GGA
dc.subjectPhase transition
dc.subjectSemiconductors
dc.subjectZinc oxide
dc.titleElectronic structure engineering of ZnO with the modified Becke-Johnson exchange versus the classical correlation potential approaches
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhase Transitions
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia (UTM), Skudai, Johar, Malaysia
dc.contributor.institutionCenter of Excellence in Solid State Physics, University of the Punjab, Quid-e-Azam Campus, Lahore, Pakistan
kaust.personGoumri-Said, Souraya


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