Theoretical investigation of the elastic, electronic, thermodynamic and optical properties of the zinc-blende structure AlN under high pressure

The elastic, electronic, thermodynamic and optical properties of the zinc-blende structure aluminum nitride (AlN) under high pressure have been investigated using first-principles calculations. The dependencies of the elastic constants, the bulk modulus, the shear modulus and energy gaps on the appl...

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Bibliographic Details
Published in:Molecular physics 2010-06, Vol.108 (12), p.1641-1648
Main Authors: Zhao-Yong, Jiao, Shu-Hong, Ma, Tian-Xing, Wang, Ji-Fei, Yang
Format: Article
Language:English
Subjects:
Aluminum nitride
Constants
Elastic constants
electronic structure
Electronics
first-principles calculations
Molecular physics
Molecular structure
Optical properties
Studies
Thermodynamics
zinc-blende structure AlN
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Summary:The elastic, electronic, thermodynamic and optical properties of the zinc-blende structure aluminum nitride (AlN) under high pressure have been investigated using first-principles calculations. The dependencies of the elastic constants, the bulk modulus, the shear modulus and energy gaps on the applied pressure are presented, and the results are in good agreement with comparable experimental and theoretical values. Also, the energy band structure and density of states under high pressure have been analysed. Furthermore, the optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss, are discussed for radiation up to 50 eV.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2010.489516