Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

Handle URI:
http://hdl.handle.net/10754/562912
Title:
Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides
Authors:
Anua, N. Najwa; Ahmed, Rashid; Shaari, Amiruddin; Saeed, Mohammad Alam; Ul Haq, Bakhtiar; Goumri-Said, Souraya
Abstract:
Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
IOP Publishing
Journal:
Semiconductor Science and Technology
Issue Date:
20-Aug-2013
DOI:
10.1088/0268-1242/28/10/105015
Type:
Article
ISSN:
02681242
Sponsors:
Authors would like to thank the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) for financial support for this research work through grant nos R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113. Moreover, SGS wish to thank the research computing service (KAUST-IT) for access to CASTEP code.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorAnua, N. Najwaen
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorShaari, Amiruddinen
dc.contributor.authorSaeed, Mohammad Alamen
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T11:15:11Zen
dc.date.available2015-08-03T11:15:11Zen
dc.date.issued2013-08-20en
dc.identifier.issn02681242en
dc.identifier.doi10.1088/0268-1242/28/10/105015en
dc.identifier.urihttp://hdl.handle.net/10754/562912en
dc.description.abstractExchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.en
dc.description.sponsorshipAuthors would like to thank the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) for financial support for this research work through grant nos R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113. Moreover, SGS wish to thank the research computing service (KAUST-IT) for access to CASTEP code.en
dc.publisherIOP Publishingen
dc.titleNon-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenidesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalSemiconductor Science and Technologyen
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM, Skudai, Johor, Malaysiaen
kaust.authorGoumri-Said, Sourayaen
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