Itinerant ferromagnetism in half-metallic CoS_2

Abstract

We have investigated electronic and magnetic properties of the pyrite-type CoS_2 using the linearized muffin-tin orbital (LMTO) band method. We have obtained the ferromagnetic ground state with nearly half-metallic nature. The half-metallic stability is studied by using the fixed spin moment method. The non-negligible orbital magnetic moment of Co 3d electrons is obtained as ${\mu }_L=0.06{\mu }_B$ in the local spin density approximation (LSDA). The calculated ratio of the orbital to spin angular momenta <L_z >/< S_z > = 0.15 is consistent with experiment. The effect of the Coulomb correlation between Co 3d electrons is also explored with the LSDA + U method. The Coulomb correlation at Co sites is not so large, $U\lesssim 1$ eV, and so CoS_2 is possibly categorized as an itinerant ferromagnet. It is found that the observed electronic and magnetic behaviors of CoS_2 can be described better by the LSDA than by the LSDA + U.

4 pages, 3 postscript figures

Cited by in corpus (9)

• An experimental and computational investigation of structure and magnetism in pyrite Co${}_{1-x}$Fe${}_x$S${}_2$: Chemical bonding and half-metallicity
• Ferromagnetism and Metal-Insulator Transition in the Disordered Hubbard Model
• Bulk Spin Polarization of Co${}_{(1-x)}$Fe${}_x$S${}_2$
• Fermiology and transport properties of the half-metallic itinerant ferromagnet CoS${}_2$: influence of spin orbit coupling
• Theoretical study of topological properties of ferromagnetic pyrite CoS${}_2$
• First-order transition in the itinerant ferromagnet CoS${}_{1.9}$Se${}_{0.1}$
• Anomalously large spin-dependent electron correlation in nearly half-metallic ferromagnet CoS${}_2$
• Gutzwiller projection for exclusion of holes: Application to strongly correlated Ionic Hubbard Model and Binary Alloys
• Inter-Cation Charge Transfer Mediated Antiferromagnetism in Co${}_{1+x}$Ir${}_{2-x}$S${}_4$