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J Phys Condens Matter. 2013 Jun 12;25(23):236005. doi: 10.1088/0953-8984/25/23/236005. Epub 2013 May 22.

Magnetic properties of Mn2NiSn shape memory alloy.

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Department of Physics, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India.


In this paper, we present the magnetic properties of the inverse Heusler Mn2NiSn alloy computed by ab initio density functional theory (DFT) calculations in order to understand the large magnetic moments observed in experiments in contrast to smaller values obtained in previous ab initio calculations. Our results show that the magnetization in this system is quite sensitive to volume and atomic ordering in the sublattices. The observed variations in the magnetizations are explained from the features in the electronic structures of the Mn d-bands. We conclude that the symmetry of lattice sites and the alloying with Ni atoms are responsible for a high magnetic moment for a range of volumes. This opens a possible route to realize a large magnetization, a requirement for shape memory properties in magnetic alloys, in similar systems with an inverse Heusler structure.

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