First-principles calculations of structure and high pressure phase transition in gallium nitride

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	First-principles calculations of structure and high pressure phase transition in gallium nitride
	L. N. Tan; C. E. Hu; B. R. Yu; X. R. Chen
	2007
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	16 期号:12 页码:3772-3776
摘要	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.
部门归属	[tan li-na; hu cui-e; yu bai-ru; chen xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [tan li-na; hu cui-e; yu bai-ru; chen xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Transition Phase Generalized Gradient Approximation Gan Generalized Gradient Approximation Density-functional Calculations Iii-v Nitrides Thermodynamic Properties Elastic-constants Epitaxial-growth 001 Silicon Gan Inn Simulation
URL	查看原文
WOS记录号	WOS:000251993200036
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33825
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. N. Tan,C. E. Hu,B. R. Yu,et al. First-principles calculations of structure and high pressure phase transition in gallium nitride[J]. Chinese Physics,2007,16(12):3772-3776.
APA	L. N. Tan,C. E. Hu,B. R. Yu,&X. R. Chen.(2007).First-principles calculations of structure and high pressure phase transition in gallium nitride.Chinese Physics,16(12),3772-3776.
MLA	L. N. Tan,et al."First-principles calculations of structure and high pressure phase transition in gallium nitride".Chinese Physics 16.12(2007):3772-3776.