Atomic Arrangement and Magnetic Order in Mn₂RuZ (Z = Sn, Si)

Abstract

Recently, new compounds Mn 2 RuSn and Mn 2 RuSi were synthesized and their crystal structures were studied by X-ray diffraction measurements. This measurement indicates that they have a Heusler-like cubic structure, but the details have been unclear so far. To clarify their atomic arrangement and magnetic order, we carried out first-principles total-energy calculations for several different atomic arrangements, together with ferrimagnetic and ferromagnetic ordering. The comparison among total energies indicates that the most stable structure is a ferrimagnetic Hg 2 CuTi one in both Mn 2 RuSn and Mn 2 RuSi. We also found that the compound Mn 2 RuSi with the Hg 2 CuTi structure could be a half-metallic ferrimagnet.

Ab-initio study of electronic and magnetic properties of CoIrMnZ (Z = Al, Si, Ga, Ge) Heusler alloys

“…Previous first-principles studies suggest nearly halfmetallic electronic structure in their bulk form. [25][26][27][28][29] In the spin-dependent transport properties of MTJ with Heusler-alloy electrodes and single crystalline MgO barrier, the presence of spin-polarized ∆ 1 -band for the Heusler alloy plays an important role. [32] Therefore, before studying the Heusler-alloy/MgO (001) heterojuntion, it is of extreme interest to discuss the symmetry of the bands crossing the E F along the ∆ axis.…”

“…Previous first-principles studies suggest nearly halfmetallic electronic structure in their bulk form. [25][26][27][28][29] These motivate us to investigate the Mn 2 RuZ/MgO (001) heterostructures. Endo et al [30] first reported Mn 2 RuSi to have spinglass like magnetic structure.…”

“…However, later on there are several reports on the same material, suggesting ferrimagnetic ground state. [26][27][28] Mn 2 RuGa and Mn 2 RuGe have also been experimentally prepared in their respective bulk phases. [29] Apart from Mn 2 Ru x Ga/MgO (001) [31], there have been no existing reports on Mn 2 RuZ/MgO heterostructures.…”

A modulated structure derived from the XA-type Mn2RuSn Heusler compound

“…The site preference, electronic structure and magnetism of the Mn 2 RuSn Heusler compound have been investigated using theoretical calculations (Chen et al, 2014;Yang et al, 2015;Shimosakaida & Fujii, 2016). The XA-type structure was confirmed to be the most stable structure in Mn 2 RuSn and the moments of the two Mn atoms in the cell are in antiparallel alignment.…”

First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound

“…Among Mn 2 YZ full‐Heusler compounds, Mn 2 VAl was first predicted by first‐principles calculations to be a half‐metallic ferrimagnet [5]. Since then, the half‐metallic ferrimagnetism was observed in the electronic structures of many Mn 2 ‐based compounds from first‐principles calculations [6–20]. However, the investigations on Mn 2 NbZ are rare to the best knowledge of the authors.…”