A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2017; you can also visit the original URL.
The file type is
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 theoreticaldoi:10.1103/physrevb.69.132502 fatcat:6ylt2t2ivjgp7cyqa36lcsc5wm