THE GROUND-STATE OF THE ANTIFERROMAGNETIC SEMICONDUCTOR YBA2CU3O6 - ELECTRONIC-STRUCTURE CALCULATIONS AND ANALYSIS OF X-RAY-SPECTRA

By use of the so-called unoccupied states potential correction, the electronic structure of YBa2Cu3O6 has been calculated selfconsistently by the LMTO-ASA method. The antiferromagnetic ground state and the semiconducting character of energy spectrum were determined with a gap value of 0.55 eV and magnetic moment per in-plane copper atom equal to 0.61 μB. The results of X-ray emission, O Kα and Cu Lα spectral investigations of YBa2Cu3O6.2 are presented. In contrast to previous calculations, a correspondence between the energy positions for the theoretical and experimental densities of electronic states was achieved. © 1990.