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

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

doi:10.1016/j.cplett.2010.09.077

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

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

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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 language	English (US)
Pages (from-to)	71-75
Number of pages	5
Journal	Chemical Physics Letters
Volume	500
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.09.077
State	Published - Nov 2010

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.09.077

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

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. {\textcopyright} 2010 Elsevier B.V. All rights reserved.",

author = "G{\'o}mez, {Javier Alexandra M} and Larkin, {Ivan A.} and Udo Schwingenschl{\"o}gl",

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doi = "10.1016/j.cplett.2010.09.077",

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AU - Gómez, Javier Alexandra M

AU - Larkin, Ivan A.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2010/11

Y1 - 2010/11

N2 - 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.

AB - 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.

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UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261410013242

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DO - 10.1016/j.cplett.2010.09.077

M3 - Article

SN - 0009-2614

VL - 500

SP - 71

EP - 75

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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