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http://dspace.univ-bouira.dz:8080/jspui/handle/123456789/9826| Title: | Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure |
| Authors: | Louhibi-Fasla, S Rekab Djabri, H Achour, H Kefif, K |
| Keywords: | FPLMTO structural properties Copper halides Phase transitions. |
| Issue Date: | 16-Dec-2013 |
| Publisher: | Université de Bouira |
| Citation: | AIP Conference Proceedings ;Volumen 1569 ,Número 1, Páginas 295-298 |
| Abstract: | We have applied a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) to study the structural properties of copper halides CuX (X=Cl, Br, I) under high pressure using the generalized gradient approximation (GGA) for the exchange and correlation potential by Perdew et al. Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite( B4), zinc-blende (B3), CsCl (B2), rock-salt (B1), and PbO (B10) structures. The results of these calculations are compared with the available theoretical and experimental data. |
| URI: | http://dspace.univ-bouira.dz:8080/jspui/handle/123456789/9826 |
| Appears in Collections: | Articles |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Theoretical Investigation of Structural.pdf | 426,25 kB | Adobe PDF | View/Open |
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