Correlation induced half-metallicity in a ferromagnetic single-layered compound: Sr${}_2$CoO${}_4$

Abstract

The electronic and magnetic properties of Sr${}_2$CoO${}_4$ compound have been studied using $\text{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations provide two kind of ferromagnetic solutions: (i) half-metallic and (ii) metallic. The half-metallic solution is a ground state of the system and the metallic one is a metastable state. The strong hybridization between Co 3$d$ and O 2$p$ orbitals decides the electronic and magnetic properties of the compound. The total magnetic moment per formula unit is found to be $\sim$ 3 ${\mu }_B$ ($S$ = 3/2). Our calculations give the magnetocrystalline anisotropy energy of $\sim$ 2.7 meV, which provides a good description of experimentally observed large magnetocrystalline anisotropy. The Heisenberg exchange parameters up to fourth nearest neighbours are also calculated. The mean-field theory gives the $T_C$ = 887 K. The possible physical implications of the ferromagnetic half-metallic ground state are also discussed.

7 pages, 5 figures and 2 tables (to appear in Phys. Rev. B)

References in corpus (6)

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• Effect of non-magnetic impurities on the magnetic states of anatase TiO${}_2$
• Orbital ordering in the geometrically frustrated MgV${}_2$O${}_4$: \emph{Ab initio} electronic structure calculations
• Metal-insulator transition in Sr2-xLaxCoO4 driven by spin-state transition
• Half metallic ferromagnetism in tri-layered perovskites Sr${}_4$T${}_3$O${}_{10}$ (T=Co, Rh)
• Limitations of unconstrained LSDA+$U$ calculations in predicting the electronic and magnetic ground state of a geometrically frustrated ZnV${}_2$O${}_4$ compound
• Spin-orbit coupling induced orbital entanglement in a three-band Hubbard model
• Peierls-like distortion drives anion ordering in rutile TiOF