# Intrinsic long range antiferromagnetic coupling in dilutely V doped CuInTe$_2$

## TL;DR

This study reveals an intrinsic long-range antiferromagnetic coupling in V-doped CuInTe$_2$, driven by p-d interactions and electron redistribution, with potential implications for magnetic semiconductor design.

## Contribution

It uncovers a novel long-range AFM coupling mechanism in V-doped CuInTe$_2$ using DFT and a Hubbard model, advancing understanding of magnetic interactions in chalcopyrite DMS.

## Key findings

- Discovery of intrinsic long-range AFM in V-doped CuInTe$_2$
- Identification of p-d coupling as the main mechanism
- Development of a Hubbard model for fundamental understanding

## Abstract

Despite the various magnetic orders mediated by superexchange mechanism, the existence of a long range antiferromagnetic (AFM) coupling is unknown. Based on DFT calculations, we discovered an intrinsic long range AFM coupling in V doped CuInTe$_2$. The AFM coupling is mainly due to the $p-d$ coupling and electron redistribution along the interacting chains. The relatively small energy difference between $p$ and $d$ orbitals and the small energy difference between d orbitals of the dopants and that of stepping stone sites can enhance the stability of this AFM configuration. A multi-bands Hubbard model was proposed to provide fundamental understanding to the long range AFM coupling in chalcopyrite diluted magnetic semiconductors(DMS).