New p- and n-type ferromagnetic semiconductors: Cr-doped BaZn2As2

TL;DR

This paper reports the discovery of new ferromagnetic semiconductors, Cr-doped BaZn2As2, using advanced computational methods, revealing long-range ferromagnetic coupling in both p- and n-type carriers due to impurity states.

Contribution

It introduces a novel ferromagnetic semiconductor material, combining density functional theory and quantum Monte Carlo simulations to analyze its magnetic properties.

Findings

Cr-doped BaZn2As2 exhibits ferromagnetism with both p- and n-type carriers.

Impurity bound states are induced below valence and above conduction bands.

Long-range ferromagnetic coupling is confirmed between Cr impurities.

Abstract

We find new ferromagnetic semiconductors, Cr-doped BaZn2As2, by employing a combined method of the density functional theory and the quantum Monte Carlo simulation. Due to a narrow band gap of 0.2 eV in host BaZn2As2 and the different hybridization of 3d orbitals of Cr impurity, the impurity bound states have been induced both below the top of valence band and above the bottom of conduction band. The long-range ferromagnetic coupling between Cr impurities is obtained with both p- and n-type carriers.