The Electronic Structure of CaCuO₂ From the B3LYP Hybrid Functional

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The electronic structure of the infinite layer compound CaCuO₂ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi energy to form an antiferromagnetic insulating ground state of charge transfer type. The complete elimination of the self-interaction through the exact exchange and the optimized gradient-corrected correlation energy 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 B3LYP band structure for CaCuO₂.