https://doi.org/10.1140/epjb/e2005-00347-4
Structural properties of AlN from first principles calculations
1
Physics Department, Faculty of Science and Engineering, University
of M'sila, 28000 M'sila , Algeria
2
Department of Physics, Faculty of Science, King Khalid University,
Abha, PO Box 9004, Saudi Arabia
Corresponding author: a N_Bouarissa@yahoo.fr
Received:
27
June
2005
Revised:
14
August
2005
Published online:
28
October
2005
We present first-principles calculations of structural properties of AlN in wurtzite, zinc-blende and rocksalt structures. The calculations are performed within the framework of the density-functional theory with both the local-density approximation and the generalized gradient approximation. The results are roughly in good agreement with the available experimental data and found to yield improved structural properties for AlN compared to the previous theoretical calculations. This may give a consistent theoretical description of the structural properties of AlN.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.-b – Electron density of states and band structure of crystalline solids / 71.20.Nr – Semiconductor compounds
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
