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Theoretical investigations of NiTiSn and CoVSn compounds

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Main Authors: Mustapha, Hichour, Djamel, Rached, R., Khenata, M. Zouaoui, Rabah, M., Merabet, Ali Hussain, Reshak, Prof. Dr., S., Omran, Rashid, Ahmed
Other Authors: rachedj@yahoo.fr
Format: Article
Language:English
Published: Elsevier Ltd. 2013
Subjects:
C. Ab initio calculations
D. Electronic structure
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/26559
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spelling my.unimap-265592013-07-10T07:27:28Z Theoretical investigations of NiTiSn and CoVSn compounds Mustapha, Hichour Djamel, Rached R., Khenata M. Zouaoui, Rabah M., Merabet Ali Hussain, Reshak, Prof. Dr. S., Omran Rashid, Ahmed rachedj@yahoo.fr C. Ab initio calculations D. Electronic structure Link to publisher's homepage at http://www.elsevier.com/ The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants Cij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lamé's coefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants Cij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Г point for NiTiSn and at the L point for CoVSn, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated. 2013-07-10T07:27:28Z 2013-07-10T07:27:28Z 2012-08 Article Journal of Physics and Chemistry of Solids, vol. 73(8), 2012, pages 975-981 0022-3697 http://www.sciencedirect.com/science/article/pii/S002236971200131X http://hdl.handle.net/123456789/26559 en Elsevier Ltd.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic C. Ab initio calculations
D. Electronic structure
spellingShingle C. Ab initio calculations
D. Electronic structure
Mustapha, Hichour
Djamel, Rached
R., Khenata
M. Zouaoui, Rabah
M., Merabet
Ali Hussain, Reshak, Prof. Dr.
S., Omran
Rashid, Ahmed
Theoretical investigations of NiTiSn and CoVSn compounds
description Link to publisher's homepage at http://www.elsevier.com/
author2 rachedj@yahoo.fr
author_facet rachedj@yahoo.fr
Mustapha, Hichour
Djamel, Rached
R., Khenata
M. Zouaoui, Rabah
M., Merabet
Ali Hussain, Reshak, Prof. Dr.
S., Omran
Rashid, Ahmed
format Article
author Mustapha, Hichour
Djamel, Rached
R., Khenata
M. Zouaoui, Rabah
M., Merabet
Ali Hussain, Reshak, Prof. Dr.
S., Omran
Rashid, Ahmed
author_sort Mustapha, Hichour
title Theoretical investigations of NiTiSn and CoVSn compounds
title_short Theoretical investigations of NiTiSn and CoVSn compounds
title_full Theoretical investigations of NiTiSn and CoVSn compounds
title_fullStr Theoretical investigations of NiTiSn and CoVSn compounds
title_full_unstemmed Theoretical investigations of NiTiSn and CoVSn compounds
title_sort theoretical investigations of nitisn and covsn compounds
publisher Elsevier Ltd.
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/26559
_version_ 1643794984820801536
score 13.222552

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