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Title: | THE STRUCTURAL AND ELECTRONIC PROPERTIES OF GAN UNDER HIGH PRESSURE |
Authors: | Bahmed DAOUDI Aomar BOUKRAA |
Keywords: | FP-LAPW Density functional formalism GaN under high-pressure Structural phase transformations |
Issue Date: | 2010 |
Series/Report no.: | volume 2 numéro 1 AST 2010; |
Abstract: | The structural phase transformations of GaN under high-pressure are studied using the full-potential linearized augmented plane wave (FP-LAPW) approaches within the density functional formalism (DFT) in the local density approximation (LDA) and the generalized gradient approximation (GGA). We have calculated the ground-state energy, the lattice constant, the bulk modulus, its pressure derivative, and the electronic structure of the wurtzite (WZ), zinc-blende (ZB) and rocksalt (RS) phases of GaN. The GGA results of the critical pressure of the WZ→ZB and WZ→RS transitions present small but non negligible variations with respect to the LDA results. The RS-GaN is predicted to be an indirect band gap semiconductor, with a band gap of 1.68 eV. |
Description: | AST Annales des Sciences et Technologie |
URI: | http://dspace.univ-ouargla.dz/jspui/handle/123456789/6404 |
ISSN: | 2170-0672 |
Appears in Collections: | volume 2 numéro 1 AST 2010 |
Files in This Item:
File | Description | Size | Format | |
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A020103.PDF | 246,85 kB | Adobe PDF | View/Open |
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