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

Goumri-Said, Souraya; Kanoun, Mohammed

Type

Article

Authors

Goumri-Said, Souraya
Kanoun, Mohammed

KAUST Department

KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division

Date

2010-08

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http://hdl.handle.net/10754/561516

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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.

Citation

Goumri-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

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.