Electronic structures and magnetocrystalline anisotropy energies of ordered Co1-xNix alloys: a first principles study

doi:10.1088/1674-1056/19/12/127102

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127102-127102.doi: 10.1088/1674-1056/19/12/127102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study

张莎, 庞华, 方阳, 李发伸

Institute of Applied Magnetics, Lanzhou University, Lanzhou 730000, China

收稿日期:2010-05-17 修回日期:2010-06-18 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774061 and 10975066).

Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study

Zhang Sha(张莎), Pang Hua(庞华)^†, Fang Yang(方阳), and Li Fa-Shen(李发伸)

Institute of Applied Magnetics, Lanzhou University, Lanzhou 730000, China

Received:2010-05-17 Revised:2010-06-18 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774061 and 10975066).

摘要/Abstract

摘要： The electronic structures and magnetocrystalline anisotropy (MA) of ordered hexagonal close-packed (hcp) Co_1-xNi_x alloys are studied using the full-potential linear-augmented-plane-wave (FLAPW) method with generalized gradient approximation (GGA). Great changes of magnetocrystalline anisotropy energy (MAE) are gained with different Ni compositions. Also, in-plane magnetocrystalline anisotropy is obtained for Co₁₅Ni in which the Snoek's limit is exceeded. It is found that the changes of the symmetry of the crystal field on Ni induce small variations in band structures around the Fermi level under different compositions, which plays an important role in modulating the magnetization direction, where the hybridization between Co-3d and Ni-3d orbits is of special importance in deciding the magnetocrystalline anisotropy of itinerant states. The rigid-band model is inapplicable to explain the evolution of magnetocrystalline anisotropy energy with Ni composition, and it is also inadequate to predict the magnetocrystalline anisotropy energy through the anisotropy of the orbital magnetic moment.

Abstract: The electronic structures and magnetocrystalline anisotropy (MA) of ordered hexagonal close-packed (hcp) Co_1-xNi_x alloys are studied using the full-potential linear-augmented-plane-wave (FLAPW) method with generalized gradient approximation (GGA). Great changes of magnetocrystalline anisotropy energy (MAE) are gained with different Ni compositions. Also, in-plane magnetocrystalline anisotropy is obtained for Co₁₅Ni in which the Snoek's limit is exceeded. It is found that the changes of the symmetry of the crystal field on Ni induce small variations in band structures around the Fermi level under different compositions, which plays an important role in modulating the magnetization direction, where the hybridization between Co-3d and Ni-3d orbits is of special importance in deciding the magnetocrystalline anisotropy of itinerant states. The rigid-band model is inapplicable to explain the evolution of magnetocrystalline anisotropy energy with Ni composition, and it is also inadequate to predict the magnetocrystalline anisotropy energy through the anisotropy of the orbital magnetic moment.

Key words: first principles, anisotropy, electronic structures

中图分类号: (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

71.15.Ap

71.20.Be (Transition metals and alloys) 75.10.Dg (Crystal-field theory and spin Hamiltonians) 75.30.Cr (Saturation moments and magnetic susceptibilities) 75.30.Gw (Magnetic anisotropy) 75.60.Ej (Magnetization curves, hysteresis, Barkhausen and related effects)

张莎, 庞华, 方阳, 李发伸. Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study[J]. 中国物理B, 2010, 19(12): 127102-127102.

Zhang Sha(张莎), Pang Hua(庞华), Fang Yang(方阳), and Li Fa-Shen(李发伸). Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study[J]. Chin. Phys. B, 2010, 19(12): 127102-127102.

参考文献 26

[1]	Hüfner S, Wertheim G K, Cohen R L and Wernick J H 1972 Phys. Rev. Lett. 28 488
[2]	Hsieh H H, Chang Y K, Pong W F, Pieh J Y, Tseng P K, Sham T K, Coulthard I, Naftel S J, Lee J F, Chung S C and Tsang K L 1998 Phys. Rev. B 57 15204
[3]	Zhu Q X, Pang H and Li F S 2009 Chin. Phys. B 18 2953
[4]	Steinbeck L, Richter M and Eschrig H 2001 Phys. Rev. B 63 184431
[5]	Wu D X, Zhang Q M, Liu J P, Yuan D W and Wu R Q 2008 Phys. Rev. Lett. 92 052503
[6]	Burkert T, Eriksson O, James P, Simak S I, Johansson B and Nordström L 2004 Phys. Rev. B 69 104426
[7]	Eastham D A, Denby P M, Harrison A, Kirkman I W and Whittaker A G 2002 J. Phys.: Condens. Matter 14 605
[8]	Kuo C C, Lin W C, Chuang S F and Lin M T 2005 Surf. Sci. 576 76
[9]	Burkert T, Eriksson O, Simak S I, Ruban A V, Sanyal B, Nordström L and Wills J M 2005 Phys. Rev. B 71 134411
[10]	Ravindran P, Kjekshus A, Fjellvaag H, James P, Nordström L, Johansson B and Eriksson O 2001 Phys. Rev. B 63 144409
[11]	Gambardella P, Rusponi S, Veronese M, Dhesi S S, Grazioli C, Dallmeyer A, Cabria I, Zeller R, Dederichs P H, Kern K, Carbone C and Brune H 2003 Science 300 1130
[12]	Aymard L, Dumont B and Viau G 1996 J. Alloys Compd. 242 108
[13]	Turek I and Z'alve'ak T 2010 J. Phys.: Conference Series 200 052029
[14]	Hara K, Itoh K, Kamiya M, Okamoto K, Hashimoto T and Fujiwara H 1991 J. Magn. Magn. Mater. 102 247
[15]	Trygg J, Johansson B, Eriksson O and Wills J M 1995 Phys. Rev. Lett. 75 2871
[16]	Enkovaara J, Ayuela A, Nordström L and Nieminen R M 2002 Phys. Rev. B 65 134422
[17]	Galanakis I, Alouani M and Dreyssé H 2000 Phys. Rev. B 62 6475
[18]	James P, Eriksson O, Hjortstam O, Johansson B and Nordström L 2000 Phys. Rev. Lett. 76 915
[19]	Kakehashi Y and Hosohata O 1988 Journal de Physique Colloques 49 C8-73
[20]	Daalderop G H O, Kelly P J and Schuurmans M F H 1990 Phys. Rev. B 41 11919
[21]	Tung J C and Guo G Y 2007 Phys. Rev. B 76 094413
[22]	Mokrousov Y, Bihlmayer G, Heinze S and Blügel S 2006 Phys. Rev. Lett. 96 147201
[23]	Shick A B and Mryasov O N 2003 Phys. Rev. B 67 172407
[24]	Xue D S, Li F S, Fan X L and Wen F S 2008 Chin. Phys. Lett. 25 4120
[25]	Wen F S, Qiao L, Zhou D, Zuo W L, Yi H B and Li F S 2008 Chin. Phys. B 17 2263
[26]	Yang W F, Qiao L, Wei J Q, Zhang Z Q, Wang T and Li F S 2010 J. Appl. Phys. 107 033913

Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study

Electronic structures and magnetocrystalline anisotropy energies of ordered Co_1-xNi_x alloys: a first principles study

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 26

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	S Benlamari,H Bendjeddou,R Boulechfar,S Amara Korba,H Meradji,R Ahmed,S Ghemid,R Khenata,S Bin Omran. Structural, electronic, elastic, and thermal properties of CaNiH₃ perovskite obtained from first-principles calculations[J]. 中国物理B, 2018, 27(3): 37104-037104.
[2]	Nazia Erum,Muhammad Azhar Iqbal. First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices[J]. 中国物理B, 2017, 26(4): 47102-047102.
[3]	赵小明, 吴亚杰, 陈婵, 梁颖, 寇谡鹏. Electronic transport of bilayer graphene with asymmetry line defects[J]. 中国物理B, 2016, 25(11): 117303-117303.
[4]	Mahmood Q, Alay-e-Abbas S M, Mahmood I, Asif Mahmood, Noor N A. Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg_0.75TM_0.25Te (TM=Fe, Co, Ni): An ab-initio calculation[J]. 中国物理B, 2016, 25(4): 47101-047101.
[5]	付丽, 郭永权. Synthesis, structure, optical, and electric properties of Ce-doped CuInTe₂ compound[J]. , 2014, 23(12): 127801-127801.
[6]	T. Djaafri, A. Djaafri, A. Elias, G. Murtaza, R. Khenata, R. Ahmed, S. Bin Omran, D. Rached. Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds：A first-principles study[J]. , 2014, 23(8): 87103-087103.
[7]	吴建邦, 程新路, 张红, 熊政伟. First-principles study of structural, electronic and optical properties of ZnF₂[J]. , 2014, 23(7): 77102-077102.
[8]	姜中钱, 姚钢, 安辛友, 符亚军, 曹林洪, 吴卫东, 王雪敏. Electronic and optical properties of Au-doped Cu₂O：A first principles investigation[J]. 中国物理B, 2014, 23(5): 57104-057104.
[9]	黄振华, 张建军, 倪牮, 曹宇, 胡子阳, 李超, 耿新华, 赵颖. Numerical simulation of a triple-junction thin-film solar cell based on μc-Si_1-xGe_x：H[J]. 中国物理B, 2013, 22(9): 98803-098803.
[10]	R.A. Rehman, 蔡亦良, 张寒洁, 吴珂, 窦卫东, 李海洋, 何丕模, 鲍世宁. Differences in adsorption of FePc on coinage metal surfaces[J]. 中国物理B, 2013, 22(6): 63101-063101.
[11]	Bakhtiar Ul Haq, A. Afaq, R. Ahmed, S. Naseem. Structural, electronic, and magnetic properties of Co-doped ZnO[J]. 中国物理B, 2012, 21(9): 97101-097101.
[12]	张丽英, 闫金良, 张易军, 李厅. Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga₂O₃[J]. 中国物理B, 2012, 21(6): 67102-067102.
[13]	Hacini K, Meradji H, Ghemid S, El Haj Hassan F. [J]. 中国物理B, 2012, 21(3): 36102-036102.
[14]	苑金辉, 余重秀, 桑新柱, 张锦龙, 周桂耀, 李曙光, 侯蓝田. Investigation of the guided-mode characteristics of hollow-core photonic band-gap fibre with interstitial holes[J]. 中国物理B, 2011, 20(6): 64203-064203.
[15]	苑金辉, 桑新柱, 余重秀, 忻向军, 张锦龙, 周桂耀, 李曙光, 侯蓝田. Theoretical investigation of band-gap and mode characteristics of anti-resonance guiding photonic crystal fibres[J]. 中国物理B, 2011, 20(2): 24213-024213.