Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential

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	Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential
	L. L. Sun; G. F. Ji; X. R. Chen; Q. Q. Gou
	2009
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	26 期号:1
摘要	We investigate the structural and thermodynamic properties of cerium in.. phase by using the first-principles plane wave method with a relativistic analytic pseudopotential of Hartwigsen, Goedcker and Hutter (HGH) scheme in the frame of local density approximation (LDA). The obtained lattice constant and bulk modulus are consistent with the available experimental data. Moreover, dependences of the normalized primitive volume V/V(0) on pressure and the thermodynamic quantities ( including the Gruneisen constant gamma and thermal expansion alpha) on temperature and pressure are obtained. The obtained linear thermal expansion parameter alpha (9.857 x 10(-6) K(-1) at 293.15 K and 0 GPa) is slightly larger than the experimental value (6.3 x 10(-6) K(-1)). All the results indicate that we provide an effective method to deal with the ground properties of the strongly interacting d- and/or f-electron systems.
部门归属	[sun li-li; chen xiang-rong; gou qing-quan] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [ji guang-fu] china acad engn phys, lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Alpha-gamma-transition Kondo Volume-collapse High-pressure Positron-annihilation Electronic-structure Metal State Ce Diffraction Radiation
URL	查看原文
WOS记录号	WOS:000262866100067
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/321006/32306
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. L. Sun,G. F. Ji,X. R. Chen,et al. Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential[J]. Chinese Physics Letters,2009,26(1).
APA	L. L. Sun,G. F. Ji,X. R. Chen,&Q. Q. Gou.(2009).Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential.Chinese Physics Letters,26(1).
MLA	L. L. Sun,et al."Structural and Thermodynamic Properties of Cerium via First-Principles Plane Wave Method with a Relativistic Analytic Pseudopotential".Chinese Physics Letters 26.1(2009).