Magnetic properties of point defects in iron within the tight-binding-bond Stoner model

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	Magnetic properties of point defects in iron within the tight-binding-bond Stoner model
	Liu, GQ ; Nguyen-Manh, D ; Liu, BG ; Pettifor, DG
刊名	PHYSICAL REVIEW B
	2005
卷号	71 期号:17
关键词	TRANSITION-METALS ORDER POTENTIALS POSITRON-ANNIHILATION ELECTRONIC-STRUCTURE THERMAL-EQUILIBRIUM GAMMA-IRON BCC FE STABILITY STATE
ISSN号	1098-0121
通讯作者	Liu, GQ: Chinese Acad Sci, Ctr Condensed Matter Phys, Inst Phys, POB 603, Beijing 100080, Peoples R China.
中文摘要	The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond (TBB) representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on-site energies due to local charge neutrality nor the change in local magnetic moments due to atomic displacement enters explicitly. This d band TBB Stoner model is found to reproduce qualitatively the variations in local moments on and around point defects that are predicted by first principles density functional theory. In agreement with experiments, the formation energies show that the most stable self-interstitial defect is the < 110 > dumbbell.
收录类别	SCI
语种	英语
公开日期	2013-09-18
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/41369]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Liu, GQ,Nguyen-Manh, D,Liu, BG,et al. Magnetic properties of point defects in iron within the tight-binding-bond Stoner model[J]. PHYSICAL REVIEW B,2005,71(17).
APA	Liu, GQ,Nguyen-Manh, D,Liu, BG,&Pettifor, DG.(2005).Magnetic properties of point defects in iron within the tight-binding-bond Stoner model.PHYSICAL REVIEW B,71(17).
MLA	Liu, GQ,et al."Magnetic properties of point defects in iron within the tight-binding-bond Stoner model".PHYSICAL REVIEW B 71.17(2005).