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

Handle URI:
http://hdl.handle.net/10754/561516
Title:
Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms
Authors:
Goumri-Said, Souraya; Kanoun, Mohammed
Abstract:
In 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
Elsevier
Journal:
Physics Letters, Section A: General, Atomic and Solid State Physics
Issue Date:
Aug-2010
DOI:
10.1016/j.physleta.2010.07.056
Type:
Article
ISSN:
03759601
Sponsors:
This 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorKanoun, Mohammeden
dc.date.accessioned2015-08-02T09:13:15Zen
dc.date.available2015-08-02T09:13:15Zen
dc.date.issued2010-08en
dc.identifier.issn03759601en
dc.identifier.doi10.1016/j.physleta.2010.07.056en
dc.identifier.urihttp://hdl.handle.net/10754/561516en
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.en
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.en
dc.publisherElsevieren
dc.subjectAb-initioen
dc.subjectBondingen
dc.subjectElectronic structureen
dc.subjectMulliken populationen
dc.subjectNanofilmsen
dc.titleAb-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilmsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalPhysics Letters, Section A: General, Atomic and Solid State Physicsen
kaust.authorGoumri-Said, Sourayaen
kaust.authorKanoun, Mohammeden
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