Stable half-metallic ferromagnetism in nonstoichiometric cubic binary chromium chalcogenides
Institute of Physics, Chinese Academy of Sciences - Beijing 100190, China Beijing National Laboratory for Condensed Matter Physics - Beijing 100190, China
Corresponding author: firstname.lastname@example.org
Accepted: 25 November 2009
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-art first-principles calculations. We optimize their structures, and then calculate their magnetic moments, electronic structures, formation heats, and elastic moduli and investigate their structural stability and robustness of ferromagnetism against antiferromagnetic fluctuations. Our calculated results show that the three sulvanite phases are structurally stable and ferromagnetically robust, and hence could be realized as epitaxial thin films. We attribute the structural and ferromagnetic stability and the better half-metallicity to their special effective Cr valence 2.667+. These findings will open doors for numerous high-performance spintronic materials compatible with current semiconductor technology.
PACS: 75.30.-m – Intrinsic properties of magnetically ordered materials / 75.10.-b – General theory and models of magnetic ordering / 75.90.+w – Other topics in magnetic properties and materials
© EPLA, 2009