TY - JOUR
T1 - Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms
AU - Goumri-Said, Souraya
AU - Kanoun, Mohammed
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
PY - 2010/8
Y1 - 2010/8
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/561516
UR - https://linkinghub.elsevier.com/retrieve/pii/S0375960110009436
UR - http://www.scopus.com/inward/record.url?scp=77955923287&partnerID=8YFLogxK
U2 - 10.1016/j.physleta.2010.07.056
DO - 10.1016/j.physleta.2010.07.056
M3 - Article
SN - 0375-9601
VL - 374
SP - 3977
EP - 3981
JO - Physics Letters A
JF - Physics Letters A
IS - 38
ER -