Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

TL;DR

This paper uses first-principles calculations to explore zinc-blende transition metal compounds with various sp elements, revealing their potential as ferromagnetic half-metals with promising applications.

Contribution

It systematically investigates the electronic and magnetic properties of these compounds, highlighting their half-metallicity and surface behaviors, expanding the understanding of new half-metallic systems.

Findings

Many compounds exhibit ferromagnetic half-metallicity across various lattice constants.

Calculated equilibrium lattice constants provide insights into material stability.

Surface terminations maintain half-metallic behavior, relevant for device applications.

Abstract

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.