First-Principles Prediction of Novel Magnetic Materials Based on ZrCuSiAs-like Semiconducting Pnictide-Oxides

TL;DR

This study uses first-principles calculations to predict how substituting magnetic ions into ZrCuSiAs-like semiconducting pnictide-oxides can induce magnetic properties, potentially leading to new magnetic materials.

Contribution

It demonstrates that doping nonmagnetic ZrCuSiAs-like phases with magnetic ions drastically alters their electronic and magnetic properties, revealing new magnetic behaviors.

Findings

Doped phases become magnetic semiconductors, half-metals, or gapless semi-metals.

Substitution induces significant electronic and magnetic property changes.

First-principles calculations predict new magnetic phases.

Abstract

We assumed that significant enlargement of the functional properties of the family of quaternary ZrCuSiAs-like pnictide-oxides, often called also as 1111 phases, which are known now first of all as parent phases for new FeAs superconductors, may be achieved by replacement of nonmagnetic ions by magnetic ions in semiconducting ZrCuSiAs-like phases. We checked this assumption by means of first-principles FLAPW-GGA calculations using a wide-band-gap semiconductor YZnAsO doped with Mn, Fe, and Co as an example. Our main finding is that substitution of Mn, Fe, and Co for Zn leads to drastic transformations of electronic and magnetic properties of the parent material: as distinct from the non-magnetic YZnAsO, the examined doped phases YZn0.89Mn0.11AsO, YZn0.89Fe0.11AsO, and YZn0.89Co0.11AsO behave as a magnetic semiconductor, a magnetic half-metal or as a magnetic gapless semi-metal, respectively.