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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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Keywords:
- first-principles /
- magnetic shape memory /
- tetragonal distortions /
- martensite phase transformation
[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 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,Maosa 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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[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 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,Maosa 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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