# Spin wave excitations of magnetic metalorganic materials

## TL;DR

This paper extends the Organic Materials Database to include magnetic excitation data, enabling the identification of novel organic and metalorganic magnets through computational analysis of spin wave spectra.

## Contribution

The work introduces a new dataset with magnetic properties and calculates spin wave spectra, enhancing materials informatics tools for magnetic organic materials.

## Key findings

- Developed a dataset with atomic magnetic moments and exchange parameters.
- Calculated spin wave spectra using linear spin wave theory.
- Enabled identification of new magnetic materials.

## Abstract

The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3-dimensional organic crystals. The web interface of the OMDB offers various search tools for the identification of novel functional materials such as band structure pattern matching and density of states similarity search. In this work the OMDB is extended to include magnetic excitation properties. For inelastic neutron scattering we focus on the dynamical structure factor $S(\mathbf{q},\omega)$ which contains information on the excitation modes of the material. We introduce a new dataset containing atomic magnetic moments and Heisenberg exchange parameters for which we calculate the spin wave spectra and dynamic structure factor with linear spin wave theory and atomistic spin dynamics. We thus develop the materials informatics tools to identify novel functional organic and metalorganic magnets.