# A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds

## TL;DR

This study uses advanced first-principles calculations to analyze the electronic structure of magnetic and spin-gapless Heusler semiconductors, highlighting the importance of GW corrections for accurate property prediction.

## Contribution

It applies the GW approximation to Heusler compounds, providing new insights into their electronic structures beyond standard density functional theory methods.

## Key findings

- GW corrections significantly improve electronic property predictions.
- Most magnetic semiconductors require GW for accurate band structure.
- Spin-gapless Heusler compounds exhibit near-zero energy gaps in one spin channel.

## Abstract

Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic/magnetoelectronic devices. The spin-gapless semiconductors are a special case. They possess a zero or almost-zero energy gap in one of the two spin channels. We employ the $GW$ approximation, which allows an elaborate treatment of the electronic correlations, to simulate the electronic band structure of these materials. Our results suggest that in most cases the use of $GW$ self energy instead of the usual density functionals is important to accurately determine the electronic properties of magnetic semiconductors.