OstravaJ: a tool for calculating magnetic exchange interactions via DFT

TL;DR

OstravaJ is a Python tool that automates high-throughput DFT calculations of magnetic exchange interactions, facilitating analysis of magnetic materials with minimal human intervention.

Contribution

It introduces OstravaJ, a Python package that streamlines the calculation of exchange interactions from DFT data, including configuration generation and result analysis.

Findings

Validated on various materials, including metals and oxides.

Demonstrated the effectiveness of the total energy difference method.

Provides input for atomistic spin dynamics simulations.

Abstract

OstravaJ is a Python package for high-throughput calculation of exchange interaction terms in the Heisenberg model for magnetic materials. It uses the total energy difference method, where calculations are based on the total energy of the system in different magnetic configurations, calculated by means of density functional theory. OstravaJ can propose a suitable set of magnetic configurations, generate VASP configuration files in cooperation with the user, and read VASP calculation results, which minimizes necessary human interaction. It can also calculate other relevant properties (e. g. MFA and RPA critical temperature, spin-wave stiffness) and provide input for various atomistic spin dynamics codes. We present results for a number of materials from various classes (metals, transition metal oxides), compared to other methods. They show that the total energy difference method is a useful method for exchange interaction calculation from first principles.