<abstract xmlns="http://www.w3.org/1999/xhtml">The hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was put on the pressure-induced changes in the electronic band structure related to strongly correlated 4f states. The computational results indicate the occurrence of a large negative volumetric thermal expansion coefficient near T = 500 K and a trace of a low-volume isostructural metastable state at high temperatures.</abstract>

The hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was put on the pressure-induced changes in the electronic band structure related to strongly correlated 4f states. The computational results indicate the occurrence of a large negative volumetric thermal expansion coefficient near T = 500 K and a trace of a low-volume isostructural metastable state at high temperatures.

Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

Materials Science-Poland

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Structural properties of hypothetical CeBaCuO compound from LSDA+DMFT calculations

The hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory...

Structural properties of hypothetical CeBa₂Cu₃O₇ compound from LSDA+DMFT calculations

Article Category: Research Article

Published Online: Sep 17, 2016

Page range: 617 - 626

Received: Dec 30, 2015

Accepted: May 31, 2016

DOI: https://doi.org/10.1515/msp-2016-0073

Keywords
superconductors, electronic structure, ab initio calculations, density functional theory

© 2016 Maciej Łuszczek, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

Article Category: Research Article

Published Online: Sep 17, 2016

Page range: 617 - 626

Received: Dec 30, 2015

Accepted: May 31, 2016

DOI: https://doi.org/10.1515/msp-2016-0073

Keywordssuperconductors, electronic structure, ab initio calculations, density functional theory

© 2016 Maciej Łuszczek, published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural properties of hypothetical CeBa₂Cu₃O₇ compound from LSDA+DMFT calculations

Keywords
superconductors, electronic structure, ab initio calculations, density functional theory