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

CORC > 金属研究所 > 中国科学院金属研究所

	Transition phase and thermodynamic properties of GaN via first-principles calculations
	L. Y. Lu ; X. R. Chen ; Y. Cheng ; J. Z. Zhao
刊名	Solid State Communications
	2005
卷号	136 期号:3 页码:152-156
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
ISSN号	0038-1098
中文摘要	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.
原文出处	://WOS:000232175300005
公开日期	2012-05-17
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/40022]
专题	金属研究所_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.