Volume 2, Issue 4
First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$

Li-Jin Luo, Chong-Gui Zhong, Jing-Huai Fang, Peng-Xia Zhou, Yong-Lin Zhao & Xue-Fan Jiang

J. At. Mol. Sci., 2 (2011), pp. 368-376.

Published online: 2011-02

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  • Abstract

The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of $Mn_2NiAl$ are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of $Mn_2NiAl$ in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy $A$ and $B$ sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, $Mn_2NiAl$ alloys exhibit a stable martensitic phase near $c/a = 1.24.$ In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in $Mn_2NiAl,$ $Mn_2NiAl$ alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct $d-d$ exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of $d$-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the $Mn_2NiAl$ alloys show ferrimagnetism. The findings strongly suggests that $Mn_2NiAl$ alloys would behave like a magnetic shape memory alloy.

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COPYRIGHT: © Global Science Press

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luolijin1964@126.com (Li-Jin Luo)

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@Article{JAMS-2-368, author = {Luo , Li-JinZhong , Chong-GuiFang , Jing-HuaiZhou , Peng-XiaZhao , Yong-Lin and Jiang , Xue-Fan}, title = {First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {4}, pages = {368--376}, abstract = {

The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of $Mn_2NiAl$ are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of $Mn_2NiAl$ in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy $A$ and $B$ sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, $Mn_2NiAl$ alloys exhibit a stable martensitic phase near $c/a = 1.24.$ In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in $Mn_2NiAl,$ $Mn_2NiAl$ alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct $d-d$ exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of $d$-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the $Mn_2NiAl$ alloys show ferrimagnetism. The findings strongly suggests that $Mn_2NiAl$ alloys would behave like a magnetic shape memory alloy.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.021911.041411a}, url = {http://global-sci.org/intro/article_detail/jams/8171.html} }
TY - JOUR T1 - First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$ AU - Luo , Li-Jin AU - Zhong , Chong-Gui AU - Fang , Jing-Huai AU - Zhou , Peng-Xia AU - Zhao , Yong-Lin AU - Jiang , Xue-Fan JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 368 EP - 376 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.021911.041411a UR - https://global-sci.org/intro/article_detail/jams/8171.html KW - first-principles, tetragonal distortion, martensite phase transformation, ferrimagnetism. AB -

The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of $Mn_2NiAl$ are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of $Mn_2NiAl$ in the cubic austenitic phase is the MnMnNiAl structure with Mn atoms occupy $A$ and $B$ sites and two Mn atoms occupy inequivalent positions. In the process of transform  from a cubic to a tetragonal structure, $Mn_2NiAl$ alloys exhibit a stable martensitic phase near $c/a = 1.24.$ In both the austenite and martensite phases, Mn atoms are the main contributors to the magnetism in $Mn_2NiAl,$ $Mn_2NiAl$ alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom. The direct $d-d$ exchange interactions between Mn(A) atom and Mn(B) atom are weak because of small overlap of $d$-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, but the intra-atomic interactions in Mn atoms are strong, this is the reason why the $Mn_2NiAl$ alloys show ferrimagnetism. The findings strongly suggests that $Mn_2NiAl$ alloys would behave like a magnetic shape memory alloy.

Luo , Li-JinZhong , Chong-GuiFang , Jing-HuaiZhou , Peng-XiaZhao , Yong-Lin and Jiang , Xue-Fan. (2011). First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy $Mn_2NiAl$. Journal of Atomic and Molecular Sciences. 2 (4). 368-376. doi:10.4208/jams.021911.041411a
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