First-principles calculations of structure and high pressure phase transition in gallium nitride |
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Authors: | Tan Li-N Hu Cui-E Yu Bai-Ru and Chen Xiang-Rong |
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Affiliation: | 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 |
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Abstract: | 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. |
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Keywords: | transition phase generalized gradient approximation GaN |
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