Electronic structure ofCaCuO2from the B3LYP hybrid density functional

Xiao-Bing Feng, N. M. Harrison
2004 Physical Review B  
The electronic structure of the infinite layer compound CaCuO 2 has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock ͑HF͒ 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
more » ... e 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 Sr 2 CuO 2 Cl 2 from angle-resolved photoemission experiments are observed in the band structure of CaCuO 2 .
doi:10.1103/physrevb.69.132502 fatcat:6ylt2t2ivjgp7cyqa36lcsc5wm