Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

Abstract

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

First principle study of half metallic ferromagnetism and transport properties of spinel’s ZnFe2(S/Se)4 for spintronic

“…To explain magnetism in materials two potential exchanges, play a vital role, e.g double-exchange and super exchange [55]. Super-exchange is responsible for anti-ferromagnetism while the double exchange generates ferromagnetism [56][57][58]. The FM nature of present thiospinels is confirmed through an optimization process.…”

“…As Fe-d states split into e .g. (d z 2 and d x 2 −dy 2 ) states t 2g (d xy , d yz , and d xz ) states [58]. Thus, crystal field energy DCF arises from the splitting of e.g.…”

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

“…They have found that the disordered structures maintain the high spin polarization (≥70%) and nearly same magnetization as that in the L2 1 -ordered structure. Furthermore, the tetragonal Heusler alloys can be considered as tetragonal distortions from the cubic structure along the z direction, and the c/a ratio can be used to quantify the amount of tetragonal distortion [50]. The elongation along the c-axis (with compression of the ab-plane) is the favored condition for the occurrence of tetragonal distortion than compression along the c-axis (with elongation of the ab plane) [49].…”

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

“…Since tetragonal Heusler compounds have many potential applications in spintronics and magnetoelectric devices, such as ultrahigh-density spintronic devices, spin transfer torque devices, and permanent magnets, they have received extensive attention in recent years [1][2][3][4][5]. In this SI, Zhang et al [6] studied the magnetic and electronic structures of cubic and tetragonal types of Mn 3 Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler alloys. The authors used first-principles calculations to describe the impact of increasing atomic radius on the structure and properties of Heusler alloys.…”

“…Feng et al [23] calculated the band structures, density of states, magnetic moments, and the band-gap of two quaternary Heusler half-metals, FeRhCrSi and FePdCrSi, by means of first principles. Zhang et al [24] performed first-principles calculation to investigate the electronic structure of half-metallic Prussian blue analogue GaFe(CN) 6 . They revealed its magnetic and mechanical properties.…”