Electronic structure of CaCuO2 from the B3LYP hybrid density functional -: art. no. 132502

The electronic structure of the infinite layer compound CaCuO2 has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock (HF) exchange into the exchange-correlation energy separated the bands crossing Fermi energy to form an antiferromagnetic insulating ground state of charge transfer type. The elimination of the self-interaction through the HF exchange and the optimized correlation energy have significantly improved theoretical results. The theoretical energy gap and magnetic moment are in excellent agreement with the experiments. The ratio of intralayer to interlayer magnetic coupling constants and lattice parameters are also in good accordance with the experiments. Some characteristics of the electronic structure of insulating Sr2CuO2Cl2 from angle-resolved photoemission experiments are observed in the band structure of CaCuO2.