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  3. Electronic structures of PrBa2Cu3O7, Pr2Ba4Cu7O15-y (y = 0, 1), and PrBa2Cu4O8 based on LSDA + U method

Electronic structures of PrBa2Cu3O7, Pr2Ba4Cu7O15-y (y = 0, 1), and PrBa2Cu4O8 based on LSDA + U method

Tavana, A ; Sharif University of Technology | 2009

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  1. Type of Document: Article
  2. DOI: 10.1002/pssb.200945033
  3. Publisher: 2009
  4. Abstract:
  5. The electronic structures of PrBa2Cu3O7 (Pr123), Pr2Ba4Cu7O15-y (Pr247), and PrBa2Cu4O8 (Pr124) cuprates have been obtained using density-functional theory in the local spin density approximation plus onsite Coulomb interaction (LSDA + U). Onsite Hubbard correlation, U, has been considered for Pr-f and Cu-d orbitals and the effects of considering these correlation corrections on the Pr-O hybridizations have been inspected. Results imply that the Pr ionization state in Pr123 system is constituted from two different configurations, and the energy of the f states in these two configurations has an important role in superconductivity properties of the system. Our calculations also show that in both Pr124 and Pr247 systems, suppression of superconductivity is weaker than that in the Pr123 system. This occurs due to the weaker Pr-O bond in both Pr124 and Pr247 systems. The role of the double chain and single chain on the conduction properties of these compounds has been investigated. We have also studied the effect of oxygen deficiency in Pr247 system, which seems to revive superconductivity in this system. Investigating the hole carriers in the CuO2 plane shows a correlation between superconductivity suppression and hole decrement in the planes. © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
  6. Keywords:
  8. Source: Physica Status Solidi (B) Basic Research ; Volume 246, Issue 10 , 2009 , Pages 2287-2293 ; 03701972 (ISSN)
  9. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200945033