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.
Highlights
The previous theoretical and experimental studies [4,16,19,20,21,22] show that the tetragonal (DO22 ) phase of Mn3 Ga compound is ferrimagnetic at room temperature and shows a unique combination of magnetic and electronic properties, including low magnetization, high uniaxial anisotropy, high spin polarization, and high Curie temperature
There are some other reports about the phase stability and the magnetic properties for these systems [25,26,27,28], but the relation between the phase stability and the magnetic properties of Mn3 Z tetragonal Heusler alloys has not been investigated in detail
It is found that the atomic radius of Z atoms and the level of distortion have great effects on the degree of the covalent hybridization between atoms in Mn3 Z system, which plays an important role in the phase stability and the magnetic properties of Mn3 Z Heusler compounds
Summary
Tetragonal Heusler compounds have been receiving huge attention in recent years due to their potential applications in spintronic [1,2,3,4,5] and magnetoelectronic devices [6,7,8,9], such as ultrahigh density spintronic devices [9,10,11,12,13], spin-transfer torque (STT) [9,10,11,12,13,14,15,16] and permanent hard magnets [17,18]. The previous theoretical and experimental studies [4,16,19,20,21,22] show that the tetragonal (DO22 ) phase of Mn3 Ga compound is ferrimagnetic at room temperature and shows a unique combination of magnetic and electronic properties, including low magnetization, high uniaxial anisotropy, high spin polarization, and high Curie temperature. Because of these interesting properties, this material is believed to have potential for nanometer-sized spin transfer torque (STT) -based nonvolatile memories [4,16,23]. It is found that the atomic radius of Z atoms and the level of distortion have great effects on the degree of the covalent hybridization between atoms in Mn3 Z system, which plays an important role in the phase stability and the magnetic properties of Mn3 Z Heusler compounds
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