Spin-lattice model for cubic crystals

Nieves, P.; Tranchida, J.; Arapan, S.; Legut, D.

doi:10.1103/physrevb.103.094437

Spin-lattice model for cubic crystals

Journal Article · 23 March 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.103.094437· OSTI ID:1778073

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Technical Univ. of Ostrava, Ostrava-Poruba (Czech Republic). IT4Innovations
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

In this work, 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 parametrization of the exchange integrals and Néel 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1778073

Report Number(s):: SAND--2021-4172J; 695415

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 9 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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