Show simple item record

Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

dc.contributor.authorGoumri-Said, Souraya
dc.contributor.authorKanoun, Mohammed
dc.date.accessioned2015-08-02T09:13:15Z
dc.date.available2015-08-02T09:13:15Z
dc.date.issued2010-08
dc.identifier.citationGoumri-Said, S., & Kanoun, M. B. (2010). Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms. Physics Letters A, 374(38), 3977–3981. doi:10.1016/j.physleta.2010.07.056
dc.identifier.issn03759601
dc.identifier.doi10.1016/j.physleta.2010.07.056
dc.identifier.urihttp://hdl.handle.net/10754/561516
dc.description.abstractIn this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. © 2010 Elsevier B.V. All rights reserved.
dc.description.sponsorshipThis work has been performed during the stay of the authors at FUNDP (Belgium). The calculations using VASP code have been performed on the Inter-university Scientific Computing Facility (ISCF), installed at the FUNDP for which the authors gratefully acknowledge the financial support of the F.R.S.-FRFC and of the "Loterie Nationale" under Contract No. 2.4.617.07.F, and of the FUNDP (Namur, Belgium). M.B.K and S.G.S acknowledge F. Wautelet (ISCF-FUNDP) for permanent computer assistance. A part of calculations were carried out during the stay of S. Goumri-Said at Le Mans university (France). S. Goumri-Said would like to thank Beatrice Charton from CRIHAN (Centre de Ressources Informatiques de Haute-Normandie, France) for providing us access to CASTEP code.
dc.publisherElsevier BV
dc.subjectAb-initio
dc.subjectBonding
dc.subjectElectronic structure
dc.subjectMulliken population
dc.subjectNanofilms
dc.titleAb-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysics Letters A
kaust.personGoumri-Said, Souraya
kaust.personKanoun, Mohammed


This item appears in the following Collection(s)

Show simple item record