期刊
PHYSICAL REVIEW B
卷 103, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.103.094437
关键词
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资金
- ERDF in the IT4Innovations national supercomputing center path to exascale project within the OPRDE [CZ.02.1.01/0.0/0.0/16-013/0001791]
- Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development, and Innovations project [e-INFRA CZ-LM2018140]
- Donau Project [8X20050]
- US Department of Energy's National Nuclear Security Administration [DE-NA-0003525]
- H2020-FETOPEN [863155 s-NEBULA]
This research presents a methodology based on the Neel model to construct a classical spin-lattice Hamiltonian for cubic crystals to accurately describe magnetic properties induced by spin-orbit coupling. The approach allows for the parametrization of exchange integrals and Neel dipole and quadrupole terms, linking them to the material's magnetic properties. The study shows successful application of this method in developing spin-lattice models for BCC Fe and FCC Ni, accurately reproducing various magnetic properties as observed experimentally.
We present a methodology based on the Neel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the Neel model, we derive theoretical expressions for the parametrization of the exchange integrals and Neel dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows us to build accurate spin-lattice models with the desired magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This feature allows us to consider the effects of hydrostatic pressure on the saturation magnetization. We apply this method to develop a spin-lattice model for BCC Fe and FCC Ni, and we show that it accurately reproduces the experimental elastic tensor, magnetocrystalline anisotropy under pressure, anisotropic magnetostrictive coefficients, volume magnetostriction, and saturation magnetization under pressure at zero temperature. This work could constitute a step towards large-scale modeling of magnetoelastic phenomena.
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