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First-Principles study of Structural, Elastic and Electronic Properties of AlN and GaN Semiconductors under Pressure Effect and Magnetism in AlN:Mn and GaN:Mn systems

Abstract : In this work, we report a theoretical study of structural, elastic and electronic properties of AlN and GaN under pressure effect, and their Mn based diluted magnetic semiconductors. The study is focused on the first-principles all electron full-potential linearized / augmented plane wave plus local orbitals calculations within the density-functional theory. The results of bulk properties, including lattice constants, bulk modulus and derivatives and band structures are obtained and compared using both local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional for the both zincblende and wurtzite AlN and GaN. We find that the GGA does not bring about significant improvement over LDA. We calculate then the density and charge density for both zincblende and wurtzite structure AlN and GaN. Furethere We present the calculations for elastic constants as well as internal-strained parameter and their behavior under pressure. The electronic energy levels and ionicity factor are studied under hydrostatic pressure. We investigate to study the stress effect on piezoelectric constants and transverse effective charges. Our results show that III-V nitrides resemble II-VI compounds in terms of the sign of the piezoelectric constants. The piezoelectric constants and transverse effective charges vary nonlinearly with pressure. Finally, we extend our study to the magnetism in ferromagnetic AlN:Mn and GaN:Mn systems. The results show the half-metallic ferromagnetism for those systems.
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https://tel.archives-ouvertes.fr/tel-00009654
Contributor : Mohammed Benali Kanoun <>
Submitted on : Sunday, July 3, 2005 - 4:03:30 PM
Last modification on : Thursday, April 23, 2020 - 2:26:30 PM
Long-term archiving on: : Friday, April 2, 2010 - 10:02:33 PM

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Mohammed Benali Kanoun. First-Principles study of Structural, Elastic and Electronic Properties of AlN and GaN Semiconductors under Pressure Effect and Magnetism in AlN:Mn and GaN:Mn systems. Material chemistry. Université de Tlemcen, 2004. English. ⟨tel-00009654⟩

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