First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS |
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Authors: | Chang Jing Chen Xiang-Rong Zhang Wei and Zhu Jun |
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Institution: | College of Physical Science and Technology,
Sichuan
University, Chengdu 610064, China; College of Physical Science and Technology,
Sichuan
University, Chengdu 610064, China; International Centre for Materials Physics, Chinese
Academy of Sciences, Shenyang 110016, China |
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Abstract: | In this paper the elastic and thermodynamic properties of the cubic
zinc-blende structure BeS at different pressures and temperatures
are investigated by using \textit{ab initio} plane-wave
pseudopotential density functional theory method within the
generalized gradient approximation (GGA). The calculated results are
in excellent agreement with the available experimental data and
other theoretical results. It is found that the zinc-blende
structure BeS should be unstable above 60GPa. The thermodynamic
properties of the zinc-blende structure BeS are predicted by using
the quasi-harmonic Debye model. The pressure-volume-temperature
($P-V-T$) relationship, the variations of the thermal expansion
coefficient $\alpha$ and the heat capacity $C_{V}$ with pressure $P$
and temperature $T$, as well as the Gr\"{u}neisen
parameter-pressure-temperature ($\gamma -P-T$) relationship are
obtained systematically in the ranges of 0--90GPa and 0--2000K. |
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Keywords: | density functional theory elastic constants thermodynamic properties Gr\"{u}neisen
parameter BeS |
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