Relaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interface

Javier Alexandra M Gómez, Ivan A. Larkin, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

We discuss in detail spin-polarized electronic structure calculations for the 1 × 1 YBa2Cu3O7/PrBa 2Cu3O7 superlattice. Our results are based on the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The on-site Coulomb interaction affecting the correlated Cu 3d and Pr 4f electrons is taken into consideration. At first glance the YBa2Cu3O 7/PrBa2Cu3O7 interface appears to be inert, i.e., the electronic states do not show a clear sign of interaction between the two component materials. Nonetheless, a total energy analysis points to a significant modification of the magnetic coupling in the vicinity of the interface due to the relaxation of the electronic structure. © 2010 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)71-75
Number of pages5
JournalChemical Physics Letters
Volume500
Issue number1-3
DOIs
StatePublished - Nov 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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