First-principles Study of a Half-metallic Ferrimagnetic New Full-Heusler Mn₂OsGe Alloy

Abstract

Full-Heuslers are a group of materials that have repeatedly attracted the curiosity of scientists and researchers, especially for their use in the field of spintronics. In this work, we undertook a study on the structural, elastic, electronic, magnetic and thermodynamic properties of the full-Heusler Mn2OsGe alloy using the calculations of the first principles. Two approximations are used: the generalized approximation of the Perdew–Burke–Ernzerhof GGA–PBE gradient for electron-correlation exchange and the new modified Tran-Blaha form of the modified Becke-Johnson mBJ–GGA-PBE potential. As important results, we found that the compound Mn2OsGe is stable in the CuHg2Ti structure; on the other hand, we could also verify its mechanical stability at zero temperature and pressure. For the calculation of the electronic properties, we were able to determine the half-metallic ferrimagnetic character of our compound, which exhibits a metallic behavior in the state of the majority spins, and a semiconductor behavior in the state of the minority spins. An integer value of 2[Formula: see text][Formula: see text] has been recorded for a magnetic moment and this conforms to the Slater–Pauling rule.

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

“…The Heusler compounds are intermetallic compounds with a distinctive crystal structure known as Heusler structure [ 1–4 ] of Cu 2 MnSb alloy. [ 5–6 ] The uniqueness of this discovery comes from the fact that combining three non‐magnetic atoms results in magnetism that is not zero.…”

“…The Heusler compounds are intermetallic compounds with a distinctive crystal structure known as Heusler structure [1][2][3][4] of Y belongs to transition metals and Z belongs to main group (pblock) components. [13,14] The HH with general formula XYZ is the group of ternary Heusler alloys with a composition 01:01:01 that crystallizes in the symmetrical non-centro cubic structure (space group number 216 (F 43m), (C1b) and it can be derived from ZnS-type tetrahedral structure by filling its octahedral sites).…”