Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital–atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys....

Electronic structure of the 1x1 YBa2Cu3O7/PrBa2Cu3O7 superlattice: a local spin density approximation with on-site Coulomb interaction / M., BIAGINI; OSSICINI, Stefano; CALANDRA BUONAURA, Carlo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 54:(1996), pp. 1404-1409.

Electronic structure of the 1x1 YBa2Cu3O7/PrBa2Cu3O7 superlattice: a local spin density approximation with on-site Coulomb interaction

OSSICINI, Stefano;CALANDRA BUONAURA, Carlo
1996

Abstract

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital–atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys....
54
1404
1409
Electronic structure of the 1x1 YBa2Cu3O7/PrBa2Cu3O7 superlattice: a local spin density approximation with on-site Coulomb interaction / M., BIAGINI; OSSICINI, Stefano; CALANDRA BUONAURA, Carlo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 54:(1996), pp. 1404-1409.
M., Biagini; Ossicini, Stefano; CALANDRA BUONAURA, Carlo
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/308261
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 6
  • ???jsp.display-item.citation.isi??? 8
social impact