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The transition phase of GaAs from the zincblende (ZB)
structure to the rocksalt (RS) structure is investigated by ab initio plane-wave
pseudopotential density functional theory method, and the thermodynamic
properties of the ZB and RS structures are obtained through the
quasi-harmonic Debye model. It is found that the transition from the ZB
structure to the RS structure occurs at the pressure of about 16.3\,GPa,
this fact is well consistent with the experimental data and other theoretical results. The
dependences of the relative volume V/V0 on the pressure P, the Debye
temperature \Th and specific heat CV on the pressure P, as well as
the specific heat CV on the temperature T are also obtained
successfully. 相似文献
2.
First-principles calculations of structure and high pressure phase transition in gallium nitride
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The phase transitions of semiconductor GaN from the Wurtzite (WZ)
structure and the zinc-blende (ZB) structure to the rocksalt (RS)
structure are investigated by using the first-principles plane-wave
pseudopotential density functional method combined with the
ultrasoft pseudopotential scheme in the generalized gradient
approximation (GGA) correction. It is found that the phase
transitions from the WZ structure and the ZB structure to the RS
structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively.
The lattice parameters, bulk moduli and their pressure derivatives of
these structures of GaN are
also calculated. Our results are consistent with available
experimental and other
theoretical results. The dependence of the normalized formula-unit volume
$V/V_{0 }$ on pressure $P$ is also successfully obtained. 相似文献
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