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dc.contributor.authorGómez, Javier Alexandra M
dc.contributor.authorLarkin, Ivan A.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-02T09:14:37Z
dc.date.available2015-08-02T09:14:37Z
dc.date.issued2010-11
dc.identifier.citationGomez, J. A., Larkin, I., & Schwingenschlögl, U. (2010). Relaxation of the electronic states at a thin-layer YBa2Cu3O7/PrBa2Cu3O7 interface. Chemical Physics Letters, 500(1-3), 71–75. doi:10.1016/j.cplett.2010.09.077
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2010.09.077
dc.identifier.urihttp://hdl.handle.net/10754/561578
dc.description.abstractWe 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.
dc.publisherElsevier BV
dc.titleRelaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interface
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.contributor.institutionInternational Center for Condensed Matter Physics, Universidade de Brasília, 70904-910 Brasilia, DF, Brazil
dc.contributor.institutionInstituto de Física e Matemática, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900 Pelotas, RS, Brazil
dc.contributor.institutionInternational Institute of Physics, Av. Odilon Gomes de Lima 1722, Capim Macio CEP 59078-400, Natal/RN, Brazil
kaust.personSchwingenschlögl, Udo


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