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

Handle URI:
http://hdl.handle.net/10754/561578
Title:
Relaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interface
Authors:
Gómez, Javier Alexandra M; Larkin, Ivan A.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Nov-2010
DOI:
10.1016/j.cplett.2010.09.077
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGómez, Javier Alexandra Men
dc.contributor.authorLarkin, Ivan A.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-02T09:14:37Zen
dc.date.available2015-08-02T09:14:37Zen
dc.date.issued2010-11en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2010.09.077en
dc.identifier.urihttp://hdl.handle.net/10754/561578en
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.en
dc.publisherElsevier BVen
dc.titleRelaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interfaceen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionInternational Center for Condensed Matter Physics, Universidade de Brasília, 70904-910 Brasilia, DF, Brazilen
dc.contributor.institutionInstituto de Física e Matemática, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900 Pelotas, RS, Brazilen
dc.contributor.institutionInternational Institute of Physics, Av. Odilon Gomes de Lima 1722, Capim Macio CEP 59078-400, Natal/RN, Brazilen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.