Relaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interface
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2010-11Permanent link to this record
http://hdl.handle.net/10754/561578
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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.Citation
Gomez, 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.2010.09.077Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2010.09.077