Belkilali, Walid and Belkharroubi, Fadila and Ameri, Mohammed and Ramdani, Nadia and Boudahri, Fethi and Khelfaoui, Friha and Amara, Kadda and Azzi, Saliha and Drici, Lamia and Ameri, Ibrahim and Al-Douri, Y. (2021) Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy. Emergent Materials, 4 (5). pp. 1465-1477. ISSN 2522-5731, DOI https://doi.org/10.1007/s42247-021-00221-6.
Full text not available from this repository.Abstract
Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke-Johnson exchange potential is also used to improve the direct X -> X band gap value. Furthermore, the elastic constants and related elastic moduli confirm its stability and brittle behaviour in the type I structure. The influence of pressure on C-ij constants, bulk modulus B, Cauchy pressure, Poisson ratio nu, shear modulus, B/G ratio and anisotropy factor A are analysed. Additionally, the strong absorption is extended between the visible domain and that of the ultraviolet is predicted.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | NaScSi; Structural; Electronic; Optical |
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 05 Sep 2022 01:10 |
| Last Modified: | 05 Sep 2022 01:10 |
| URI: | http://eprints.um.edu.my/id/eprint/35142 |
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