Static equation of state of bcc iron

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	Static equation of state of bcc iron
	H. L. Zhang; S. Lu; M. P. J. Punkkinen; Q. M. Hu; B. Johansson; L. Vitos
	2010
发表期刊	Physical Review B
ISSN	1098-0121
卷号	82 期号:13
摘要	Body-centered-cubic (bcc) iron is one of the most investigated solid-state systems. Using four different density-functional methods, we show that there is a magnetic transition close to the ground-state volume of bcc Fe, which originates from the particular magnetic band structure. The common equation of state functions, used to determine the basic ground-state physical quantities from the calculated total energies, cannot capture the physics of this magnetic transition leading to serious underestimation of the Fe bulk modulus. Ignorance of the magnetic transition found here is reflected by large scatter of the published theoretical bulk moduli of ferromagnetic bcc Fe. Due to the low performance of the exchange-correlation functionals, most of the erroneous results are accidentally in good agreement with the experimental values. The present finding is of fundamental importance, especially taking into account that bcc Fe is frequently used as a test system in assessing the performance of exchange-correlation approximations or total-energy methods.
部门归属	[zhang, h. l.; lu, s.; punkkinen, m. p. j.; hu, q. -m.; johansson, b.; vitos, l.] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [punkkinen, m. p. j.] univ turku, dept phys & astron, fin-20014 turku, finland. [hu, q. -m.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [johansson, b.; vitos, l.] uppsala univ, dept phys & mat sci, div mat theory, se-75121 uppsala, sweden. [vitos, l.] res inst solid state phys & opt, h-1525 budapest, hungary.;punkkinen, mpj (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden;marpunk@utu.fi
关键词	Generalized-gradient-approximation Total-energy Calculations Density-functional Approximations Initio Molecular-dynamics Magnetic Phase-stability Augmented-wave Method Ab-initio Elastic-constants Electron-gas Ultrasoft Pseudopotentials
URL	查看原文
WOS记录号	WOS:000283573500003
引用统计	被引频次：36[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/321006/31692
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. L. Zhang,S. Lu,M. P. J. Punkkinen,et al. Static equation of state of bcc iron[J]. Physical Review B,2010,82(13).
APA	H. L. Zhang,S. Lu,M. P. J. Punkkinen,Q. M. Hu,B. Johansson,&L. Vitos.(2010).Static equation of state of bcc iron.Physical Review B,82(13).
MLA	H. L. Zhang,et al."Static equation of state of bcc iron".Physical Review B 82.13(2010).