P6(2)22 phase of yttrium above 206 GPa from first principles

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	P6(2)22 phase of yttrium above 206 GPa from first principles
	Y. Chen; Q. M. Hu; R. Yang
	2011
发表期刊	Physical Review B
ISSN	1098-0121
卷号	84 期号:13
摘要	The structural phase transitions of yttrium under high pressure up to 300 GPa have been studied by using the first-principles, pseudopotential plane-wave method based on density functional theory. The experimental rare-earth structure sequence with increasing pressure is successfully reproduced. The yet unknown distorted face-centered cubic (dfcc) phase is determined to be of the R (3) over barm space group. In addition, the P6(2)22 phase is predicted to be energetically more stable beyond the pressure range for dfcc. Accurate phonon-dispersion calculations demonstrate that the P6(2)22 phase is dynamically stable beyond pressure of about 206 GPa. The corresponding projected band structures, density of states, and charge density differences are given in order to clarify the electronic origins of the stability of the P6(2)22 phase under pressure.
部门归属	[chen, yue; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;chen, y (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;yuechen@imr.ac.cn
关键词	Initio Molecular-dynamics Rare-earth-metals Pressure Transition
URL	查看原文
WOS记录号	WOS:000295793900001
引用统计	被引频次：20[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/321006/30272
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Chen,Q. M. Hu,R. Yang. P6(2)22 phase of yttrium above 206 GPa from first principles[J]. Physical Review B,2011,84(13).
APA	Y. Chen,Q. M. Hu,&R. Yang.(2011).P6(2)22 phase of yttrium above 206 GPa from first principles.Physical Review B,84(13).
MLA	Y. Chen,et al."P6(2)22 phase of yttrium above 206 GPa from first principles".Physical Review B 84.13(2011).

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P6(2)22 phase of ytt（740KB）			开放获取	--