Heusler合金Mn2NiGe磁性形状记忆效应的第一性原理预测

江学范; 全宏瑞; 罗礼进; 仲崇贵; 谭志中; 蒋青

doi:10.7498/aps.59.8037

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摘要

运用基于密度泛函理论的第一性原理,对Hg2CuTi型Mn2NiGe的四方变形、晶体结构、磁性、电子结构、压力响应等进行了计算.计算结果表明: 1)在由立方结构至四方结构的转变中,在c/a约为1.34处存在一个稳定的马氏体相;2)在奥氏体态和马氏体态下,Mn原子均是Mn2NiGe总磁矩的主要贡献者,但Mn(A),Mn(B)原子磁矩的值不等且呈反平行耦合,因而Mn2N

关键词:

作者及机构信息

(1)常熟理工学院江苏省新型功能材料重点建设实验室,常熟 215500; (2)桂林师范高等专科学校物理与信息技术系,桂林 541001; (3)南通大学理学院,南通 226007; (4)苏州大学物理学院,苏州 215006

基金项目: 国家自然科学基金(批准号:10974104,50832002,10874021),江苏省自然科学基金(批准号:BK2006047),江苏省教育厅高校自然科学基金(批准号:06KJA43014)资助的课题.

参考文献

[1]	Sozinov A,Likhachev A A,Ullakko K 2002 IEEE Trans.Magn.38 2814
[2]	Luo L J,Zhong C G,Jiang X F,Fang J H,Jiang Q 2010 Acta Phys. Sin. 59 521(in Chinese) [罗礼进、仲崇贵、江学范、方靖淮、蒋青 2010 物理学报59 521]
[3]	Xu G L,Chen J D,Chen D,Ma J Z, Yu B H,Shi D H 2009 Chin. Phys. B 18 744
[4]	Xie W J,Tang X F,Zhang Q J 2007 Chin. Phys. 16 3549
[5]	Wan J F,Wang J N 2005 Physica B 355 172
[6]	Bernard F,Rousselot C,Hirsinger L, Delobelle P 2007 Plasma Processes Polym. 4 846
[7]	Jakob G,Elmers H J 2007 J. Magn. Magn. Mater. 310 2779
[8]	Zheng H X,Liu J,Xia M X,Li J G 2005 J. Alloys Compd. 387 265
[9]	Aich S,Das S,Al-Omari I A,Alagarsamy P,Chowdhury S G, Chakraborty M,Shield J E,Sellmyer D J 2009 J. Appl. Phys. 105 7A943
[10]	Tetsuji S,Yukihiko K,Toshiro K 2008 J. Appl. Phys. 103 07B322
[11]	Liu Z H,Yu S Y,Yang H,Wu G H,Liu Y 2008 Intermetallics 16 447
[12]	Moya X,Maosa L,Planes A,Krenke T,Acet M,Wassermann E F 2006 Mater. Sci. Eng., A 438-440 911
[13]	Liu G D,Dai X F,Yu S Y,Zhu Z Y,Chen J L,Wu G H 2006 Phys. Rev. B: Condens. Matter 74 054435
[14]	Hafner J 2008 J. Comput. Chem. 29 2044
[15]	Pugaczowa-Michalska M 2007 J. Magn. Magn. Mater. 427 54
[16]	Godlevsky V V,Rabe K M 2001 Phys.Rev.B 63 134407
[17]	Pugaczowa-Michalska M 2008 J. Magn. Magn. Mater. 320 2083

施引文献

[1]	Sozinov A,Likhachev A A,Ullakko K 2002 IEEE Trans.Magn.38 2814
[2]	Luo L J,Zhong C G,Jiang X F,Fang J H,Jiang Q 2010 Acta Phys. Sin. 59 521(in Chinese) [罗礼进、仲崇贵、江学范、方靖淮、蒋青 2010 物理学报59 521]
[3]	Xu G L,Chen J D,Chen D,Ma J Z, Yu B H,Shi D H 2009 Chin. Phys. B 18 744
[4]	Xie W J,Tang X F,Zhang Q J 2007 Chin. Phys. 16 3549
[5]	Wan J F,Wang J N 2005 Physica B 355 172
[6]	Bernard F,Rousselot C,Hirsinger L, Delobelle P 2007 Plasma Processes Polym. 4 846
[7]	Jakob G,Elmers H J 2007 J. Magn. Magn. Mater. 310 2779
[8]	Zheng H X,Liu J,Xia M X,Li J G 2005 J. Alloys Compd. 387 265
[9]	Aich S,Das S,Al-Omari I A,Alagarsamy P,Chowdhury S G, Chakraborty M,Shield J E,Sellmyer D J 2009 J. Appl. Phys. 105 7A943
[10]	Tetsuji S,Yukihiko K,Toshiro K 2008 J. Appl. Phys. 103 07B322
[11]	Liu Z H,Yu S Y,Yang H,Wu G H,Liu Y 2008 Intermetallics 16 447
[12]	Moya X,Maosa L,Planes A,Krenke T,Acet M,Wassermann E F 2006 Mater. Sci. Eng., A 438-440 911
[13]	Liu G D,Dai X F,Yu S Y,Zhu Z Y,Chen J L,Wu G H 2006 Phys. Rev. B: Condens. Matter 74 054435
[14]	Hafner J 2008 J. Comput. Chem. 29 2044
[15]	Pugaczowa-Michalska M 2007 J. Magn. Magn. Mater. 427 54
[16]	Godlevsky V V,Rabe K M 2001 Phys.Rev.B 63 134407
[17]	Pugaczowa-Michalska M 2008 J. Magn. Magn. Mater. 320 2083

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Heusler合金Mn2NiGe磁性形状记忆效应的第一性原理预测

1. (1)常熟理工学院江苏省新型功能材料重点建设实验室,常熟 215500; (2)桂林师范高等专科学校物理与信息技术系,桂林 541001; (3)南通大学理学院,南通 226007; (4)苏州大学物理学院,苏州 215006

基金项目:

国家自然科学基金(批准号:10974104,50832002,10874021),江苏省自然科学基金(批准号:BK2006047),江苏省教育厅高校自然科学基金(批准号:06KJA43014)资助的课题.

收稿日期: 2010-01-31

修回日期: 2010-03-17

刊出日期: 2010-11-15

摘要: 运用基于密度泛函理论的第一性原理,对Hg2CuTi型Mn2NiGe的四方变形、晶体结构、磁性、电子结构、压力响应等进行了计算.计算结果表明: 1)在由立方结构至四方结构的转变中,在c/a约为1.34处存在一个稳定的马氏体相;2)在奥氏体态和马氏体态下,Mn原子均是Mn2NiGe总磁矩的主要贡献者,但Mn(A),Mn(B)原子磁矩的值不等且呈反平行耦合,因而Mn2N

关键词:

First-principle prediction of magnetic shape memory effect of Heusler alloy Mn2NiGe

1.
(1)Department of Physics and Communication Technology,Guilin Teachers college,Guilin 541001,China; (2)Department of Physics,Suzhou University,Suzhou 215006,China; (3)Jiangsu Key Laboratory of Advanced Functional Materials,Changshu Institute of Technology,Changshu 215500,China; (4)School of Science,Nantong University, Nantong 226007,China

Received Date: 31 January 2010

Accepted Date: 17 March 2010

Published Online: 15 November 2010

Abstract: Tetragonal distortions,crystal structure,magnetism,electronic structure and pressure response of Hg2CuTi-type Mn2NiGe are calculated by the first-principles method based on the density functional theory. The calculations show that 1)in the process of transform from cubic to a tetragonal in structure,Mn2NiGe alloys exhibit a stable martensitic phase at c/ a≈1.34; 2)in austenite and martensite,Mn atoms are the main contributors to the magnetism in Mn2NiGe,and Mn2NiGe alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom; 3)in austenite and martensite,the direct d-d exchange interaction between Mn(A) atom and Mn(B) atom is weak because of small overlap of d-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level. This is the reason why the Mn2NiGe alloys show ferrimagnetism. We can predict the magnetic shape memory effect (MSME) in Mn2NiGe alloys based on the the results of calculation above.

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