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J Phys Condens Matter. 2011 Jan 26;23(3):036001. doi: 10.1088/0953-8984/23/3/036001. Epub 2010 Dec 21.

Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn₂TiZ Heusler compounds.

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Department of Physics, Bielefeld University, 33501 Bielefeld, Germany.


The Heusler compounds Mn(2)TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb) are of great interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of the structural and magnetic properties of these materials. Their magnetic moment follows the Slater-Pauling rule m = N(V) - 24. None of them is actually a perfect half-metallic ferrimagnet, but some exhibit more than 90% spin polarization and Curie temperatures well above room temperature. The exchange interactions are complex; direct and indirect exchange contributions are identified. The Curie temperature scales with the total magnetic moment, and it has a positive pressure dependence. The role of the Z element is investigated: it influences the properties of the compounds mainly via its valence electron number and its atomic radius, which determines the lattice parameter. Based on these results, Mn(2)TiSi, Mn(2)TiGe, and Mn(2)TiSn are proposed as candidates for spintronic applications.

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