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Structural, electronic and vibrational properties of InN under high pressure

The structural, electronic and vibrational properties of InN under pressures up to 20 GPa have been investigated using the pseudo-potential plane wave method (PP-PW). The generalized-gradient approximation (GGA) in the frame of density functional theory (DFT) approach has been adopted. It is found t...

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Detalles Bibliográficos
Autores principales: Saad Saoud, Fatma, Claude Plenet, Jean, Henini, Mohamed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3299643/
https://www.ncbi.nlm.nih.gov/pubmed/22485065
http://dx.doi.org/10.1016/j.physb.2011.12.129
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author Saad Saoud, Fatma
Claude Plenet, Jean
Henini, Mohamed
author_facet Saad Saoud, Fatma
Claude Plenet, Jean
Henini, Mohamed
author_sort Saad Saoud, Fatma
collection PubMed
description The structural, electronic and vibrational properties of InN under pressures up to 20 GPa have been investigated using the pseudo-potential plane wave method (PP-PW). The generalized-gradient approximation (GGA) in the frame of density functional theory (DFT) approach has been adopted. It is found that the transition from wurtzite (B4) to rocksalt (B1) phase occurs at a pressure of approximately 12.7 GPa. In addition, a change from a direct to an indirect band gap is observed. The mechanism of these changes is discussed. The phonon frequencies and densities of states (DOS) are derived using the linear response approach and density functional perturbation theory (DFPT). The properties of phonons are described by the harmonic approximation method. Our results show that phonons play an important role in the mechanism of phase transition and in the instability of B4 (wurtzite) just before the pressure of transition. At zero pressure our data agree well with recently reported experimental results.
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spelling pubmed-32996432012-04-04 Structural, electronic and vibrational properties of InN under high pressure Saad Saoud, Fatma Claude Plenet, Jean Henini, Mohamed Physica B Condens Matter Article The structural, electronic and vibrational properties of InN under pressures up to 20 GPa have been investigated using the pseudo-potential plane wave method (PP-PW). The generalized-gradient approximation (GGA) in the frame of density functional theory (DFT) approach has been adopted. It is found that the transition from wurtzite (B4) to rocksalt (B1) phase occurs at a pressure of approximately 12.7 GPa. In addition, a change from a direct to an indirect band gap is observed. The mechanism of these changes is discussed. The phonon frequencies and densities of states (DOS) are derived using the linear response approach and density functional perturbation theory (DFPT). The properties of phonons are described by the harmonic approximation method. Our results show that phonons play an important role in the mechanism of phase transition and in the instability of B4 (wurtzite) just before the pressure of transition. At zero pressure our data agree well with recently reported experimental results. Elsevier 2012-03-15 /pmc/articles/PMC3299643/ /pubmed/22485065 http://dx.doi.org/10.1016/j.physb.2011.12.129 Text en © 2012 Elsevier B.V. https://creativecommons.org/licenses/by-nc-nd/3.0/ Open Access under CC BY-NC-ND 3.0 (https://creativecommons.org/licenses/by-nc-nd/3.0/) license
spellingShingle Article
Saad Saoud, Fatma
Claude Plenet, Jean
Henini, Mohamed
Structural, electronic and vibrational properties of InN under high pressure
title Structural, electronic and vibrational properties of InN under high pressure
title_full Structural, electronic and vibrational properties of InN under high pressure
title_fullStr Structural, electronic and vibrational properties of InN under high pressure
title_full_unstemmed Structural, electronic and vibrational properties of InN under high pressure
title_short Structural, electronic and vibrational properties of InN under high pressure
title_sort structural, electronic and vibrational properties of inn under high pressure
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3299643/
https://www.ncbi.nlm.nih.gov/pubmed/22485065
http://dx.doi.org/10.1016/j.physb.2011.12.129
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