Spin-lattice model for cubic crystals

Abstract

We present a methodology based on the Néel 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 Néel model, we derive theoretical expressions for the parameterization of the exchange integrals and Néel dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows to build accurate spin-lattice models with the desire magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This new feature can allow 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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Cited by in corpus (7)

• MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
• Atomistic simulations of magnetoelastic effects on sound velocity
• Automated calculations of exchange magnetostriction
• A feasibility analysis towards the simulation of hysteresis with spin-lattice dynamics
• Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles
• MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
• Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO