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FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds

Link to publisher's homepage at http://www.unimap.edu.my/ ; Open access only applicable for vol. 1; issue 1, 2008.

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Main Authors: Daoudi, B., Sehil, M., Boukraa, A., Abid, H.
Format: Article
Language:English
Published: Universiti Malaysia Perlis 2008
Subjects:
FP-LAPW
LDA
GGA
Semiconductors
Nitride compound
Gallium nitride
Semiconductors > Materials
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/2369
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spelling my.unimap-23692008-10-18T03:28:27Z FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds Daoudi, B. Sehil, M. Boukraa, A. Abid, H. FP-LAPW LDA GGA Semiconductors Nitride compound Gallium nitride Semiconductors -- Materials Link to publisher's homepage at http://www.unimap.edu.my/ ; Open access only applicable for vol. 1; issue 1, 2008. We present first-principals all-electrons total-energy calculations concerning structural and electronic properties for the group III-V zinc-blend-like compounds AlN, GaN and InN using the full-potential linearized augmented plane wave (FP-LAPW) approach within the density functional theory (D.F.T) in the local density approximation (L.D.A) and the generalized gradient approximation (G.G.A) for the exchange correlations functional. Moreover, we have calculated bulk properties, including ground-state energies, lattice parameters, bulk modulus, its derivatives, cohesive energy and band structures. We find that the GGA yields improved physical properties for bulk AlN compared to the LDA. For GaN and InN, essentially no improvement is found: the LDA exhibits over binding, whereas the GGA shows a tendency for under binding. The degree of under binding and the overestimation of lattice parameters as obtained within the GGA increase on going from InN to GaN. Band structures are found to be very similar within the LDA and the GGA, for AlN, GaN and InN, therefore, the GGA does not offer any significant advantages. 2008-10-10T03:33:22Z 2008-10-10T03:33:22Z 2008 Article International Journal of Nanoelectronics and Materials, vol. 1 (1), 2008, pages 65-79. 1985-5761 (Printed) 1997-4434 (Online) http://www.unimap.edu.my http://hdl.handle.net/123456789/2369 en Universiti Malaysia Perlis
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic FP-LAPW
LDA
GGA
Semiconductors
Nitride compound
Gallium nitride
Semiconductors -- Materials
spellingShingle FP-LAPW
LDA
GGA
Semiconductors
Nitride compound
Gallium nitride
Semiconductors -- Materials
Daoudi, B.
Sehil, M.
Boukraa, A.
Abid, H.
FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
description Link to publisher's homepage at http://www.unimap.edu.my/ ; Open access only applicable for vol. 1; issue 1, 2008.
format Article
author Daoudi, B.
Sehil, M.
Boukraa, A.
Abid, H.
author_facet Daoudi, B.
Sehil, M.
Boukraa, A.
Abid, H.
author_sort Daoudi, B.
title FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
title_short FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
title_full FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
title_fullStr FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
title_full_unstemmed FP-LAPW calculations of ground state properties for AlN, GaN and InN compounds
title_sort fp-lapw calculations of ground state properties for aln, gan and inn compounds
publisher Universiti Malaysia Perlis
publishDate 2008
url http://dspace.unimap.edu.my/xmlui/handle/123456789/2369
_version_ 1643787590265995264
score 13.222552

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