Quantum mechanical modeling of magnon-phonon scattering heat transport across three-dimensional ferromagnetic/nonmagnetic interfaces

Magnon-phonon scattering (MPS) has attracted widespread attention in quantum heat/spin transport across the ferromagnetic/nonmagnetic (F/N) interfaces, with the rapid progress of experiments on spin caloritronics in recent years. However, the lack of theoretical methods, accounting for the MPS rigorously, has seriously hindered investigations on the quantum heat transport in magnetic nanostructures with broken translational symmetry, such as F/N interfaces. In this paper, we propose a theoretical formalism of the nonequilibrium Green function to incorporate the MPS into the quantum heat transport for three-dimensional ferromagnetic nanostructures, rigorously, through a diagrammatic perturbation analysis. A computational scheme is developed for the first-principles simulation of quantum heat transport in practical magnetic nanostructures, and a generalized formalism of heat flow is presented for the analysis of the elastic and inelastic process of heat transport. A thermal rectification driven by MPS is observed in the numerical simulation of heat transport across the F/N interface based on the ${\text{CrI}}_{3}$ monolayer, which is consistent with recent studies. In this paper, we open the gate to first-principles investigations of quantum heat transport in magnetic nanostructures and pave the way for the theoretical design of magnetic thermal nanodevices.