First-principles study of the high pressure phase transition and lattice dynamics of cerium

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	First-principles study of the high pressure phase transition and lattice dynamics of cerium
	C. E. Hu; Z. Y. Zeng; L. Zhang; X. R. Chen; L. C. Cai
	2011
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	406 期号:3 页码:669-675
摘要	We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA+U method. Our calculated results denote that under pressure the transition path is alpha-Ce (fcc) -> alpha ''-Ce (monoclinic, with two atoms per unit cell) -> bct-Ce (body centered tetragonal), and the transition pressures are located at 5.36 and 14.37 GPa, respectively. The equation of state in a wide range of pressure is consistent with the experimental data. During the gamma-alpha phase transition, the magnetic moment disappears gradually, which is mainly due to the strong interaction between the 41 and 5d electrons. By calculating the free energies from phonon dispersions including electronic contribution, the obtained gamma-alpha transition temperature at zero pressure is 148 K. From the Blackman diagram of dimensionless elastic constant ratios, we can find that both gamma- and alpha-Ce show negative Cauchy pressure-C(44) > C(12). (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[hu, cui-e; zeng, zhao-yi; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [hu, cui-e; zeng, zhao-yi; zhang, lin; cai, ling-cang] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;hu, ce (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;cuiehu@126.com xrchen@126.com
关键词	Cerium Phase Transition Lattice Dynamics Density Functional Theory Alpha-gamma-transition Kondo Volume-collapse Augmented-wave Method Elastic-constants Crystal-structures Metal Ce Density Equation State
URL	查看原文
WOS记录号	WOS:000287047500071
引用统计	被引频次：9[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/321006/30389
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. E. Hu,Z. Y. Zeng,L. Zhang,et al. First-principles study of the high pressure phase transition and lattice dynamics of cerium[J]. Physica B-Condensed Matter,2011,406(3):669-675.
APA	C. E. Hu,Z. Y. Zeng,L. Zhang,X. R. Chen,&L. C. Cai.(2011).First-principles study of the high pressure phase transition and lattice dynamics of cerium.Physica B-Condensed Matter,406(3),669-675.
MLA	C. E. Hu,et al."First-principles study of the high pressure phase transition and lattice dynamics of cerium".Physica B-Condensed Matter 406.3(2011):669-675.