Geodesic
Magnetic and structural properties of all-$d$ metal Mn-Ni-Ti Heusler alloys
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 2, pp. 78-85

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The paper presents a theoretical study of the effect of different atomic and magnetic orderings on the structural and magnetic properties of Mn$_2$Ni$_{1+x}$Ti$_{1-x}$ alloys, which are composed entirely of transition metals. Using the density functional theory, we predict the structural ground states and magnetic reference states of compounds with $x = 0, 0,25$, $0,5$ and $0,75$ in both cubic austenite and tetragonal martensite phases. Partial substitution of Ti atoms with Ni leads to an increase in the energy barrier between structural phases, to a change from a layered atomic ordering to an alternating staggered order, and to a change from antiferromagnetic to ferromagnetic spin alignment in the cubic phase. All compounds with tetragonally distorted structures reveal the out-of-plane spin configuration and easy axis magnetocrystalline anisotropy except tetragonal L1$_0$ phase of Mn$_2$NiTi. For the latter structure, easy-plane magnetic anisotropy is observed. The calculated values of anisotropy are comparable with those of tetragonal L1$_0$-FeNi.
Keywords: all-$d$ metal Heusler alloys, magnetocrystalline anisotropy.
Mots-clés : ab initio calculations, atomic arrangement 
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     author = {V. V. Sokolovskiy and V. D. Buchelnikov and D. Cong},
     title = {Magnetic and structural properties of all-$d$ metal {Mn-Ni-Ti} {Heusler} alloys},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
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     url = {http://geodesic.mathdoc.fr/item/VYURM_2024_16_2_a7/}
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V. V. Sokolovskiy; V. D. Buchelnikov; D. Cong. Magnetic and structural properties of all-$d$ metal Mn-Ni-Ti Heusler alloys. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 2, pp. 78-85. http://geodesic.mathdoc.fr/item/VYURM_2024_16_2_a7/