Hartree-Fock energy bands of YBa2Cu3O7

✍ Scribed by Peter Saalfrank; Janos Ladik

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 849 KB
• Volume: 204
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(93)91009-k

✦ Synopsis

Hartree-Fock energy bands were computed for YBaaCusO,. For that purpose charged quasi two-dimensional and quasi onedimensional elementary cells, modeling plane-and chain-like structural units of YBa2Cu90,, are considered. To ensure charge neutrality and to include long-range Coulomb interactions of these low-dimensional models with a threedimensional neighborhood, partially self-consistent (quasi 2D case) and arrays of fixed point charges (quasi 1D case), respectively, were introduced. We find that the overall binding characteristics as well as the Fermi surface of YBa&usO, can be roughly understood on the basis of our Hartree-Fock crystal orbital calculations, while other features (for instance density of state curves) appear to be less reasonable because of the lack of correlation.