Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy

doi:10.1088/1674-1056/19/8/087102

中国物理B ›› 2010, Vol. 19 ›› Issue (8): 87102-087102.doi: 10.1088/1674-1056/19/8/087102

Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy

肖海燕¹, 祖小涛¹, 李登峰², 董会宁², 高飞³

(1)Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; (2)Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; (3)Pacific Northwest National Laboratory, P. O. Box 999, Richland, WA 99352, USA

收稿日期:2009-09-29 修回日期:2010-02-08 出版日期:2010-08-15 发布日期:2010-08-15
基金资助:
Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 10947102), the Foundation of Education Committee of Chongqing, China (Grant No. KJ090503), the Foundation of Science Committee of Chongqing, China (Grant No. CSTC 2007BB4385), and the Doctoral Foundation of Chongqing University of Posts and Telecommunications, China (Grant No. A2008-64).

Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy

Li Deng-Feng(李登峰)^a)b)†, Xiao Hai-Yan(肖海燕)^b), Zu Xiao-Tao(祖小涛)^b), Dong Hui-Ning(董会宁)^a), and Gao Fei(高飞)^c)

^a Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; ^b Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; ^c Pacific Northwest National Laboratory, P. O. Box 999, Richland, WA 99352, USA

Received:2009-09-29 Revised:2010-02-08 Online:2010-08-15 Published:2010-08-15
Supported by:
Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 10947102), the Foundation of Education Committee of Chongqing, China (Grant No. KJ090503), the Foundation of Science Committee of Chongqing, China (Grant No. CSTC 2007BB4385), and the Doctoral Foundation of Chongqing University of Posts and Telecommunications, China (Grant No. A2008-64).

摘要/Abstract

摘要： Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26á(1á=0.1 n13) and the weak rippling is 0.038 AA in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.

Abstract: Using first-principles total energy method, we study the structural, the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy. Paramagnetic, ferromagnetic, and antiferromagnetic surfaces in the top layer and the second layer are considered. It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases. The buckling of the Mn–Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 ? (1? = 0.1 nm) and the weak rippling is 0.038 ? in the third layer, in excellent agreement with experimental results. It is proved that the magnetism of Mn can stabilize this surface alloy. Electronic structures show a large magnetic splitting for the Mn atom, which is slightly higher than that of Mn–Ni(100) c(2×2) surface alloy (3.41 eV) due to the higher magnetic moment. A large magnetic moment for the Mn atom is predicted to be 3.81 μ_B. We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate, which confirms the experimental results. The magnetism of Mn is identified as the driving force of the large buckling and the work-function change. The comparison with the other magnetic surface alloys is also presented and some trends are predicted.

Key words: manganese, nickel, magnetic surface alloy, density of states, density functional theory

中图分类号: (Transition metals and alloys)

71.20.Be

62.20.F- (Deformation and plasticity) 68.35.B- (Structure of clean surfaces (and surface reconstruction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.30.+y (Surface double layers, Schottky barriers, and work functions) 75.30.Cr (Saturation moments and magnetic susceptibilities)

李登峰, 肖海燕, 祖小涛, 董会宁, 高飞. Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy[J]. 中国物理B, 2010, 19(8): 87102-087102.

Li Deng-Feng(李登峰), Xiao Hai-Yan(肖海燕), Zu Xiao-Tao(祖小涛), Dong Hui-Ning(董会宁), and Gao Fei(高飞). Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy[J]. Chin. Phys. B, 2010, 19(8): 87102-087102.

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Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy

Structural, electronic and magnetic properties of the Mn–Ni(110) c(2×2) surface alloy

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