First-Principles Study of Electronic and Magnetic Properties and Tetragonal Distortion of the Heusler Alloy Mn2NiAl
Year: 2011
Author: Li-Jin Luo, Chong-Gui Zhong, Jing-Huai Fang, Peng-Xia Zhou, Yong-Lin Zhao, Xue-Fan Jiang
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 4 : pp. 368–376
Abstract
The crystal structure, tetragonal distortion, magnetism, electronic structure and pressure response of Mn2NiAl are calculated by first-principles method based on the density functional theory. The calculations show, the equilibrium structure of Mn2NiAl 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, Mn2NiAl 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 Mn2NiAl, Mn2NiAl 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 Mn2NiAl alloys show ferrimagnetism. The findings strongly suggests that Mn2NiAl alloys would behave like a magnetic shape memory alloy.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.021911.041411a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 4 : pp. 368–376
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: first-principles tetragonal distortion martensite phase transformation ferrimagnetism.
Author Details
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