2002/12/24 by Xiaobing Feng, Xiao-Bing Feng, Feng, Xiao-Bing +2
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Physics of Superconductivity and Magnetism #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.cond-mat/0212588
4 pages, 2 figures
arxiv created 2002/12/24 · arxiv updated 2009/11/30
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.