Effect of stoichiometry on the magnetocrystalline anisotropy of Fe-Pt and Co-Pt from first-principles calculation

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	Effect of stoichiometry on the magnetocrystalline anisotropy of Fe-Pt and Co-Pt from first-principles calculation
	Luo, H. B. ; Xia, W. X. ; Ruban, A. V. ; Du, J. ; Zhang, J. ; Liu, J. P. ; Yan, A.
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2014
卷号	26 期号:38
中文摘要	The effect of stoichiometry on magnetocrystalline anisotropy energy (MAE) of Fe1+xPt1-x and Co1+xPt1-x (-0.5 < x < 0.5) is studied by use of first-principles method. The calculated MAEs show maxima at x = 0 for both fully L1(0)-ordered systems. Compared with that, the MAEs of partially L1(0)-ordered systems reduce but their composition dependences do not change, without shift of the maximum MAE to Fe/Co-rich alloy as found in experiment at room temperature. In the off-stoichiometric alloys, the misoccupied Fe/Co and Pt show large MAEs, which is explained by the enhanced in-plane hybridization between Fe/Co and Pt. The composition dependence of the atom-resolved MAE is governed by the varying number of heterogeneous ligands around the atom. The MAE(T)/MAE(0) is discussed based on spontaneous magnetization and Curie temperature, which suggests that the temperature effect may contribute to the discrepancy between calculation and experiment in the composition dependence of MAE.
公开日期	2015-09-20
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/11752]
专题	宁波材料技术与工程研究所_2014专题
推荐引用方式 GB/T 7714	Luo, H. B.,Xia, W. X.,Ruban, A. V.,et al. Effect of stoichiometry on the magnetocrystalline anisotropy of Fe-Pt and Co-Pt from first-principles calculation[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2014,26(38).
APA	Luo, H. B..,Xia, W. X..,Ruban, A. V..,Du, J..,Zhang, J..,...&Yan, A..(2014).Effect of stoichiometry on the magnetocrystalline anisotropy of Fe-Pt and Co-Pt from first-principles calculation.JOURNAL OF PHYSICS-CONDENSED MATTER,26(38).
MLA	Luo, H. B.,et al."Effect of stoichiometry on the magnetocrystalline anisotropy of Fe-Pt and Co-Pt from first-principles calculation".JOURNAL OF PHYSICS-CONDENSED MATTER 26.38(2014).