General Microscopic Model of Magnetoelastic Coupling from First-Principles

Abstract

Magnetoelastic coupling, i.e., the change of crystal lattice induced by a spin order, is not only scientifically interesting, but also technically important. In this work, we propose a general microscopic model from first-principles calculations to describe the magnetoelastic coupling and provide a way to construct the microscopic model from density functional theory calculations. Based on this model, we reveal that there exists a previously unexpected contribution to the electric polarization induced by the spin-order in multiferroics due to the combined effects of magnetoelastic coupling and piezoelectric effect. Interestingly and surprisingly, we find that this lattice deformation contribution to the polarization is even larger than that from the pure electronic and ion-displacement contributions in BiFeO3. This model of magnetoelastic coupling can be generally applied to investigate the other magnetoelastic phenomena.

accepted for publication in Phys. Rev. B as Rapid Communication

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Cited by in corpus (11)

• Spin-Induced Polarizations and Non-Reciprocal Directional Dichroism of Multiferroic BiFeO${}_3$
• Effects of spin-phonon coupling in frustrated Heisenberg models
• Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling
• Observation of Unusual Magnetoelastic Effects in a Quasi-1D Spiral Magnet
• Thermodynamics of a model solid with magnetoelastic coupling
• Surface- and strain-tuning of the optical dielectric function in epitaxially grown CaMnO3
• Computational studies on magnetism and ferroelectricity
• A spin-rotation mechanism of Einstein-de Haas effect based on a ferromagnetic disk
• Magnetodielectric Properties in Two Dimensional Magnetic Insulators
• General spin models from noncollinear spin density functional theory and spin-cluster expansion
• Spin Wave Dispersion of the van der Waals Antiferromagnet NiPS${}_3$