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Fizika Tverdogo Tela, 2023 Volume 65, Issue 9, Pages 1550–1553 (Mi ftt10808)

Magnetism

Physical nature of the “stabilization” effect of the oxygen content in La$_{0.8}$Sr$_{0.2}$MnO$_{3+\delta}$ thin films

Yu. M. Nikolaenko, V. G. But'ko, A. A. Gusev, N. B. Efros

Galkin Donetsk Institute for Physics and Engineering, Donetsk, Russia

Abstract: Using ab initio calculations by the density functional theory in the LDA + U approximation, the features of the formation process of intrinsic defects in crystals of doped manganite with a perovskite-like structure are studied. It is shown that the nature of the energy barrier, which provides the relative stability of the material of high-quality La$_{0.8}$Sr$_{0.2}$MnO$_{3+\delta}$ films with a stoichiometric composition with respect to oxygen, due to the different energy of formation of metal and oxygen vacancies. In this case, the physical mechanism for the formation of an oxygen-excessive state of the crystal realizes in accordance with a well-known physical model, by forming additional cation-deficient crystal cells by means of the depletion of complete ones.

Keywords: doped manganite, ab initio calculations, defect formation mechanism, oxygen and cation vacancies, formation energy of point defects.

Received: 22.06.2023
Revised: 07.07.2023
Accepted: 07.07.2023

DOI: 10.21883/FTT.2023.09.56251.119



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