Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals (Articolo in rivista)

Type
Label
  • Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals (Articolo in rivista) (literal)
Anno
  • 2002-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1139/v02-014 (literal)
Alternative label
  • Cargnoni F., Scavini M. (2002)
    Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals
    in Canadian journal of chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cargnoni F., Scavini M. (literal)
Pagina inizio
  • 235 (literal)
Pagina fine
  • 244 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 80 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • F. Cargnoni: CNR - ISTM, Via Golgi 19, I-20133 Milano, Italy; M. Scavini: Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, Via Golgi 19, I-20133 Milano, Italy (literal)
Titolo
  • Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals (literal)
Abstract
  • The electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals is investigated by means of fully periodic-restricted Hartree-Fock LCAO (linear combination of atomic orbitals) pseudopotential calculations. To give a detailed description of the bonding and atomic properties of the materials studied we selected the Quantum Theory of Atoms in Molecules approach, and complementary information is obtained from the analysis of the Electron Localization Function in specific cell regions. The main features of the YBa2Cu3O6 and YBa2Cu3O7 crystals' electron densities are detailed and compared with available experimental data. Since the superconducting transition requires oxidation of the YBa2Cu3O6 crystal, we focused on the electronic rearrangements related to the inclusion of oxygen. Cu-O planes, probably responsible for the superconducting transition, exhibit peculiar electronic properties. (literal)
Prodotto di
Autore CNR

Incoming links:


Prodotto
Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it