Transition phase and thermodynamic properties of GaN via first-principles calculations

IMR OpenIR

	Transition phase and thermodynamic properties of GaN via first-principles calculations
	L. Y. Lu; X. R. Chen; Y. Cheng; J. Z. Zhao
	2005
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	136 期号:3 页码:152-156
摘要	The transition phase of GaN from zincblende (ZB) structure to rocksalt structure (RS) 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. We find that the transition phase from the ZB structure to the RS structure occurs at the pressure of 42.2 GPa, which is in good agreement with other calculated values. Moreover, the dependences of the relative volume V/V-0 on the pressure P, the Debye temperature Theta and heat capacity C-V on the pressure P, as well as the heat capacity C-V on the temperature T are also successfully obtained. (C) 2005 Elsevier Ltd. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@physics.scu.edu.cn
关键词	Gan Thermodynamic Properties Transition Phase Generalized Gradient Approximation Molecular-beam Epitaxy Iii-v Nitrides Gallium Nitride High-pressure Plane-wave Stability Wurtzite Growth Pseudopotentials
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34963
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Y. Lu,X. R. Chen,Y. Cheng,et al. Transition phase and thermodynamic properties of GaN via first-principles calculations[J]. Solid State Communications,2005,136(3):152-156.
APA	L. Y. Lu,X. R. Chen,Y. Cheng,&J. Z. Zhao.(2005).Transition phase and thermodynamic properties of GaN via first-principles calculations.Solid State Communications,136(3),152-156.
MLA	L. Y. Lu,et al."Transition phase and thermodynamic properties of GaN via first-principles calculations".Solid State Communications 136.3(2005):152-156.