Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

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	Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study
	C. M. Li; Q. M. Hu; R. Yang; B. Johansson; L. Vitos
	2013
发表期刊	Physical Review B
ISSN	1098-0121
卷号	88 期号:1
摘要	The magnetic ordering and its effect on the physical stability of X2Mn1+xSn1-x (0 <= x <= 0.5, and X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys are investigated systematically by the use of first-principles method. It is found that the ferromagnetic (FM) coupling between Mn on Mn sublattice (Mn-1) and Mn on Sn sublattice (Mn-2) is favorable over the antiferromagnetic (AFM) coupling for X with the number of valence electrons [N-v(X)] of 8 and 9, and vice versa for X with N-v(X) = 10 and 11, originated from the competition of the exchange interactions between X-Mn-2 and Mn-1-Mn-2. In comparison with the FM Mn-1-Mn-2 coupling, the AFM coupling decreases significantly the shear elastic constant C' but increases slightly C-44, which results in increasing elastic anisotropy (A = C-44/C') and consequently may facilitate the tetragonal shear lattice deformation. The hybridization of the minority electronic states between X d and Sn p plays a dominant role on the orientation of the magnetic coupling. The smaller change of the density of states in the Fermi level, induced by the lattice distortion for C', corresponds to the softer C' as well as the larger A in the AFM state than the FM one.
部门归属	[li, chun-mei ; hu, qing-miao ; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [johansson, borje ; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [johansson, borje ; vitos, levente] uppsala univ, dept phys, condensed matter theory grp, se-75120 uppsala, sweden. [johansson, borje] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china. [johansson, borje] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china. [vitos, levente] res inst solid state phys & opt, h-1525 budapest, hungary. ; li, cm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china. ; cmli@imr.ac.cn
关键词	Crystal-structure Martensitic-transformation Phase-transformation Electronic-structure Sn Transition Metals Field
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71309
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. M. Li,Q. M. Hu,R. Yang,et al. Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study[J]. Physical Review B,2013,88(1).
APA	C. M. Li,Q. M. Hu,R. Yang,B. Johansson,&L. Vitos.(2013).Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study.Physical Review B,88(1).
MLA	C. M. Li,et al."Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study".Physical Review B 88.1(2013).