# An accurate scheme to calculate the interatomic Dzyaloshinskii-Moriya interaction parameters

## TL;DR

This paper introduces a new, highly accurate computational scheme for determining interatomic Dzyaloshinskii-Moriya interaction parameters using a relativistic Green function approach, improving precision over previous methods.

## Contribution

It presents a novel scheme based on the relativistic KKR-GF technique and connects atomistic DMI parameters to micromagnetic models, enhancing understanding of electronic structure effects.

## Key findings

- Numerical results show differences due to reference state choices.
- The new scheme aligns well with existing methods but offers improved accuracy.
- A formulation linking atomistic and micromagnetic DMI parameters is provided.

## Abstract

An new and accurate scheme to calculate the interatomic Dzyaloshinskii-Moriya interaction (DMI) parameters is presented, which is based on the fully relativistic Korringa-Kohn-Rostoker Green function (KKR-GF) technique. Corresponding numerical results are compared with those obtained using other schemes reported in the literature. The differences found can be attributed primarily to the different reference states used in the various approaches. In addition an expression for the DMI parameters formulated for a micromagnetic model Hamiltonian is presented that provides a connection to the DMI parameters calculated for atomistic Hamiltonians. This formulation also allows the discussion of the DMI in terms of specific features of the electronic band structure.