First-principles calculations of structure and high pressure phase transition in gallium nitride
Tan Li-Na(谭丽娜)a)b), Hu Cui-E(胡翠娥)a)b), Yu Bai-Ru(于白茹)a)b), and Chen Xiang-Rong(陈向荣)a)b)c)†
a College of Physical Science and Technology, Sichuan University, Chengdu 610064, Chinab Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
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.
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported
by the National Natural Science Foundation of China
(Grant No~10576020).
Cite this article:
Tan Li-Na(谭丽娜), Hu Cui-E(胡翠娥), Yu Bai-Ru(于白茹), and Chen Xiang-Rong(陈向荣) First-principles calculations of structure and high pressure phase transition in gallium nitride 2007 Chinese Physics 16 3772
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