Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations |
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Authors: | Wang Yong-Liang Ai Qiong Chen Xiang-Rong and Cai Ling-Cang |
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Institution: | College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; Laboratory for Shock Wave and Detonation Physics Research, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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Abstract: | The lattice parameter, bulk modulus and its pressure derivative of
the wurtzite-type aluminium nitride (w-AlN) are investigated by using
the Cambridge Serial Total Energy Package (CASTEP) program in the
framework of Density Functional Theory (DFT). The calculated results
are in good agreement
with the available experimental data and other theoretical results.
Through the quasi-harmonic Debye model, the dependences of the
normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio
$c/a$, normalized primitive-cell volume $V/V_{0}$, Debye
temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on
pressure $P $ and temperature $ T$ are obtained. It is found that the
interlayer covalent interactions (Al-N bonds) are more (even a
little) sensitive to temperature and pressure than intralayer ones
(N--N bonds), which gives rise to a little lattice anisotropy in the
w-AlN. |
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Keywords: | thermodynamic property generalized gradient
approximation (GGA) w-AlN |
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