Quantum Spin Wave Theory with Multi-Spin Interactions for Magnetic Materials Modeling

Abstract

In the field of magnetism within condensed matter physics, magnetic systems are microscopically described by a spin Hamiltonian. Its parameterization is accessible through both ab initio calculations and fits to experimental data. Frequently, this is achieved via multi-stage calculations that either relate the parameters to observable material properties or map a Kohn-Sham Hamiltonian onto an effective spin model. In this realm, accurate and flexible methods are essential for simulating the physical properties of the latter. The present study focuses on one such method: spin wave theory. The approach is applied to a new formulation of the spin Hamiltonian, named polynomial localized spin model (PLSM), which includes terms of arbitrary order in the spin operators. This enables the direct application of linear spin wave theory (LSWT) to the analysis of the energy landscape and spin-wave spectrum of arbitrary collinear and non-collinear phases in any realistic magnetic material. Moreover, the classical and quantum parts of the PLSM are cleanly separated. Finally, an open-source implementation of LSWT, named Magnopy, is presented. It interfaces with modern parameterization software, supports arbitrary collinear and non-collinear systems, and is designed for both scripting and standalone use.