Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides

TL;DR

This study uses density-functional theory to investigate the half-metallic ferromagnetism and structural stability of zincblende phases in 3d-transition-metal chalcogenides, highlighting promising materials for spintronic devices.

Contribution

It provides a systematic analysis of the magnetic and structural properties of zincblende transition-metal chalcogenides, identifying stable half-metallic ferromagnets suitable for epitaxial growth.

Findings

CrTe, CrSe, and VTe are excellent half-metallic ferromagnets with large gaps.

These phases are mechanically stable.

They are energetically feasible for epitaxial growth despite being higher in energy than ground-state phases.

Abstract

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications.