Electronic structure of PrBa{sub 2}Cu{sub 3}O{sub 7}: A local-spin-density approximation with on-site Coulomb interaction
Journal Article
·
· Physical Review, B: Condensed Matter
- Istituto Nazionale Fisica della Materia and Dipartimento di Fisica, Universita di Modena, via Campi 213/A, I-41100 Modena (Italy)
Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa{sub 2}Cu{sub 3}O{sub 7} (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) 3{ital d} 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 Cu{sup II} 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 Cu{sup I} and Cu{sup II}. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka {ital et} {ital al}., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann {ital et} {ital al}., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa{sub 2}Cu{sub 3}O{sub 7}.
- OSTI ID:
- 239379
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 14 Vol. 52; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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