We have applied the self-interaction-corrected (SIC) local-spin-density-approximation (LSDA) formalism to ${\mathrm{La}}_2$${\mathrm{CuO}}_4$. In contrast to the local-spin-density result the self-interaction-corrected formalism yields correctly an antiferromagnetic semiconducting ground state as found experimentally. The band gap of 2.1 eV and spin magnetic moment of 0.66${\mathrm{\mu }}_{\mathit{B}}$ compare favorably with experimental values. The bonding properties are correctly described proving that the SIC LSDA is also capable of describing the properties that have been correctly predicted within LSDA.

• Received 16 October 1992

DOI:https://doi.org/10.1103/PhysRevB.47.11533