First-principles investigation of the martensitic transition and magnetic properties in Heusler alloys Mg2YZ (Y = Sc, Ti, V, Z = Al, Ga, In)

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

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

Applied Sciences ◽

10.3390/app9050964 ◽

2019 ◽

Vol 9 (5) ◽

pp. 964 ◽

Cited By ~ 4

Author(s):

Haopeng Zhang ◽

Wenbin Liu ◽

Tingting Lin ◽

Wenhong Wang ◽

Guodong Liu

Keyword(s):

Magnetic Properties ◽

Structural Stability ◽

Phase Stability ◽

First Principles ◽

Magnetic Moments ◽

Heusler Alloys ◽

Atomic Radius ◽

Tetragonal Distortion ◽

Stable Phase ◽

First Principles Calculations

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.

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Structural and Magnetic Properties of Mn2NiZ (Z = Ga, In, Sn, Sb) Heusler Alloys from Ab Initio Calculations

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.233-234.229 ◽

2015 ◽

Vol 233-234 ◽

pp. 229-232 ◽

Cited By ~ 4

Author(s):

Vladimir V. Sokolovskiy ◽

Mikhail A. Zagrebin ◽

Y.A. Sokolovskaya ◽

Vasiliy D. Buchelnikov

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Density Functional ◽

Heusler Alloys ◽

Martensitic Transition ◽

Functional Theory ◽

The Density Functional Theory ◽

Structural And Magnetic Properties ◽

Structure Calculations ◽

Good Agreement

The structural and magnetic properties of Mn-based stoichiometric Heusler alloys have investigated by means of ab initio calculations in framework of the density functional theory. First principles electronic structure calculations have shown that Mn2NiZ (Z = Ga, In, Sn, Sb) alloys are ferrimagnets with antiparallel alignment between the Mn atoms. The martensitic transition can be realized in Mn2NiGa and Mn2NiSn alloys with tetragonal ratio of 1.27 and 1.16, respectively. Calculated properties are in a good agreement with available experimental data.

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Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽

10.1039/c9ra06903h ◽

2019 ◽

Vol 9 (63) ◽

pp. 36680-36689

Author(s):

M. Ram ◽

A. Saxena ◽

Abeer E. Aly ◽

A. Shankar

Keyword(s):

Mechanical Properties ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Heusler Alloys ◽

First Principles Calculations ◽

Half Metallicity ◽

Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

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