The peculiarities ofthe electronic structure of La sub 2 CuO sub 4 and YBa sub 2 Cu sub 3 O sub 7- delta compounds

• Published in: Journal of electron spectroscopy and related phenomena Vol. 72; no. 1-3; pp. 101 - 105
• Main Authors: Timoshevskii, A N, Krasovskii, A E, Melnikov, V S
• Format: Journal Article
• Language: English
• Published: 31.03.1995
• ISSN: 0368-2048

The electronic structure of La sub 1-x Me sub x CuO sub 4 and YBa sub 2 Cu sub 3 O sub 7- delta compounds are studied theoretically. The band structure of La sub 2 CuO sub 4 crystal is calculated by relativistic linear muffin-tin orbitals (LMTO) method. The X-ray emission spectra of oxygen, copper and lanthanum have been calculated. There exists a good agreement between the theoretical and experimental data. In the present calculation particular attention was paid to the correct description of La and Ba electron states, that is to the ``generating'' 4f-states of the atom. Our results differ from those obtained previously. Much attention is paid to the role of La and Ba atoms in the formation of the energy spectrum of the crystal. To explain the La and Ba M and N x-ray absorption and emission experimental spectra the electronic structure of ground and several excited states of [LaBaCu sub 4 O sub 22 ] and [YBaCu sub 8 O sub n ] clusters has been calculated by X sub alpha -scattering wave (SW) method.