Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

Maciej Łuszczek

doi:10.1515/msp-2016-0073

Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

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.

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Maciej Łuszczek dr hab. inż.

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: MATERIALS SCIENCE-POLAND no. 34, edition 3, pages 617 - 626,
ISSN: 0137-1339
Language:: English
Publication year:: 2016
Bibliographic description:: Łuszczek M.: Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations// MATERIALS SCIENCE-POLAND. -Vol. 34, iss. 3 (2016), s.617-626
DOI:: Digital Object Identifier (open in new tab) 10.1515/msp-2016-0073
Verified by:: Gdańsk University of Technology