# Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study

## TL;DR

This study uses first-principles calculations with the SCAN functional to analyze how correlation effects influence the ground-state properties of ternary Heusler alloys, revealing differences from GGA predictions in magnetic states and structural parameters.

## Contribution

It provides a comparative analysis of SCAN and GGA functionals on Heusler alloys, highlighting the impact of correlation effects on magnetic and structural properties.

## Key findings

- SCAN predicts smaller lattice parameters and higher magnetic moments than GGA.
- GGA and SCAN show similar energy trends for some phases, but differ in magnetic ground states for Mn-rich alloys.
- Differences in magnetic states are observed between GGA and SCAN for ferrimagnetic compounds.

## Abstract

The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and non-magnetic Heusler compounds, GGA and SCAN display similar trends in the total energy as a function of lattice constant and tetragonal ratio. However, for some ferrimagnetic Mn-rich Heusler compounds, different magnetic ground states are found within GGA and SCAN.