Theoretical investigations of NiTiSn and CoVSn compounds
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Elsevier Ltd.
2013
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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. |
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C. Ab initio calculations D. Electronic structure |
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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 |
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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 |
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1643794984820801536 |