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http://dspace.unimap.edu.my:80/xmlui/handle/123456789/24190
Title: | Structural and electronic properties of GaN x As 1-x alloys |
Authors: | Baaziz, H. Charifi, Z. Ali Hussain, Reshak, Prof. Dr. Hamad, Bothina A. Yarub, Al-Douri charifizoulikha@gmail.com alijaary@unimap.edu.my yarub@unimap.edu.my |
Keywords: | Band structure calculation Electron charge density Exchange and correlation Electronic band structure Full potential linearized augmented plane wave method Generalized gradient approximations Partial density of state |
Issue Date: | Mar-2012 |
Publisher: | Springer-Verlag. |
Citation: | Applied Physics A: Materials Science and Processing, vol. 106 (3), 2012, pages 687-696 |
Abstract: | The structural and electronic properties of cubic GaN x As 1-x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. We have used the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange and correlation potential. In addition the Engel-Vosko generalized gradient approximation (EVGGA) was used for the band-structure calculations. The structural properties of the binary and ternary alloys were investigated. The electronic band structure, total and partial density of states as well as the electron charge density were determined for both the binary and their related ternary alloys. The energy gap of the alloys decreases when we move from x=0.0 to 0.25; then it increases by a factor of about 1.8 when we move from 0.25 to 0.5, 0.75 and 1.0 using EVGGA. For both LDA and GGA moving from x=0.0 to 0.25 causes the band gap to close, showing the metallic nature of the GaN 0.25As 0.75 alloy. When the composition of N moves through x=0.25, 0.5, 0.75 and 1, the band gap increases. |
Description: | Link to publisher's homepage at http://www.springer.com/ |
URI: | http://link.springer.com/article/10.1007%2Fs00339-011-6666-8 http://dspace.unimap.edu.my/123456789/24190 |
ISSN: | 0947-8396 |
Appears in Collections: | School of Materials Engineering (Articles) |
Files in This Item:
File | Description | Size | Format | |
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Structural and electronic properties.pdf | 48.78 kB | Adobe PDF | View/Open |
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