The magnetic ground state of cobalt perovskite ${\mathrm{SrCoO}}_3$ is under much debate at present due to its complex magnetic properties. To shed further light on this issue we have studied various magnetic structures of enlarged double cells. The calculation is carried out self-consistently within the unrestricted Hartree-Fock approximation and the real-space recursion method. Our results show that the magnetic ground state mainly depends on the competition between the crystal field strength $\mathrm{Dq}$ and Hund’s coupling $j$. For a fixed $j$, it can be either the intermediate-spin state ${(t}_{2g}^4{e}_g^1)$, the low-spin–intermediate-spin ferromagnetically and charge-ordered state ${(t}_{2g}^5{e}_g^0{-t}_{2g}^4{e}_g^1-\mathrm{F}\mathrm{M})$, or the low-spin state ${(t}_{2g}^5{e}_g^0)$ as $\mathrm{Dq}$ increases. However, the intermediate-spin state is the most probable candidate for the magnetic ground state in view of the experimental photoemission spectra and magnetic moment.

• Received 9 December 1997

DOI:https://doi.org/10.1103/PhysRevB.57.13655