Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

• Autorzy: Łuszczek M.

Identyfikatory

DOI

10.1515/msp-2016-0073

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

superconductors; electronic structure; ab initio calculations; density functional theory

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 3
• Strony: 617--626
• Opis fizyczny: Bibliogr. 51 poz., rys., tab.

Twórcy

autor

Łuszczek M.

• Faculty of Electric and Control Engineering, Gdańsk University of Technology, G. Narutowicza 11/12, 80-233 Gdańsk, Poland

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.