1. Prediction of the structural and magnetic properties of the all-d-metal Heusler alloys Ni–Mn–Cr.
- Author
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Jiang, Changshuang
- Subjects
- *
HEUSLER alloys , *ELECTRONIC density of states , *MAGNETIC properties , *MAGNETIC moments , *JAHN-Teller effect - Abstract
In this work, all-d metal Heusler alloys Ni–Mn–Cr were predicted by first principles. Their structure, magnetism, tetragonal distortion and electronic properties were studied. The cubic groud state structures of Ni 2 MnCr and NiMnCr 2 are XA type, and that of NiMn 2 Cr is L2 1 type. All of them have magnetism. The change of their lattice constants is closely related to the covalent radius of atoms. Ni 2 MnCr has a stable tetragonal phase and may undergo martensitic transition. NiMn 2 Cr has a lower energy tetragonal phase, but is dynamically unstable. The equilibrium volumes of the two compounds expand through tetragonal distortion. NiMnCr 2 does not have a lower energy tetragonal phase. In the tetragonal distortion, the atomic magnetic moments are influnced by the interatomic distance and the magnetic moments of neighboring atoms. The origin of the tetragonal distortion and magnetic properties was discussed in terms of the electronic density of states. • Ni 2 MnCr and NiMnCr 2 have an XA-type structure, NiMn 2 Cr has an L2 1 structure, and all of them exhibit magnetism. • Ni 2 MnCr has a stable tetragonal phase and may undergo martensitic transition. • The atomic magnetic moments are influenced by the interatomic distance and the magnetic moments of neighboring atoms. • The Jahn-Teller effect triggers the tetragonal distortion. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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