Nikolaenko Yu. M.1, Boutko V. G.1, Gusev A. A.1, Efros N. B.1
1Donetsk Institute of Physics and Technology named after. A.A. Galkina, Donetsk, Russia
Email: nik@donfti.ru, gusev@dfti.donbass.com, efrosn@donfti.ru
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 La0.8Sr0.2MnO3+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.
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