First-principles computed electronic and magnetic properties of zincblende alkaline-earth pnictides

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of zincblende alkaline-earth pnictides, revealing their potential for magnetoelectronic applications due to their half-metallicity and stability under deformation.

Contribution

It provides new insights into the magnetic and electronic behavior of alkaline-earth monopnictides in zincblende and rocksalt structures, highlighting their robustness and potential uses.

Findings

Ca and Sr monopnictides are half-metallic with 1.0 μB magnetic moment.

MgN is the only Mg alloy that is half-metallic.

Electronic and magnetic properties are stable under large deformations.

Abstract

Employing first-principle electronic structure calculations, we study the magnetic and electronic properties of the XY (X= Mg, Ca, Sr and Y= N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth metal monopnictides are found to be half-metallic with a total spin magnetic moment per formula unit of 1.0 $\mu_B$. In the case of the Mg alloys the p-d hybridization effect is much weaker and only MgN is a half-metal. Electron counting of the bands explains the Slater-Pauling behavior exhibited by the total spin magnetic moment. We also study for these alloys the effect of deformation taking into account both the cases of hydrostatic pressure and tetragonalization keeping constant either the in-plane lattice parameters or the unit cell volume. Even large degrees of deformation only marginally affect the electronic and magnetic properties of these alloys. Finally, we show that this stands also for the rocksalt structure. Our results suggest that alkaline-earth metal monopnictides are promising materials for magnetoelectronic applications.