The study of nickel impurity segregation on LSNT perovskite open surfaces by means of ab initio molecular dynamics
https://doi.org/10.17073/1609-3577-2021-4-260-266
Abstract
In this paper, the segregation of the Ni impurity on open surfaces of the doped strontium titanate perovskite is investigated by means of ab initio molecular dynamics method based on the density functional theory and applied to a model periodic cell with stoichiometry La0.5Sr0.5TiO3 (LST).
The performed studies are based on recent experimental observations on the segregation of Ni impurity atoms and their tendency to form clusters at the boundaries of defect structure of La0.2Sr0.7Ni0.1Ti0.9O3-δ (LSNT) perovskite. The results of the first-principles calculations of segregation energy showed that Ni does actively segregate toward the open surfaces. It was found that during segregation, nickel atoms leave the crystal volume to the perovskite surface and rise above its upper layer. Thus, the obtained results confirm the experimental data on the segregation and formation of nickel clusters on open LSNT surfaces.
Keywords
perovskite,
segregation,
cluster,
cation,
LST and LSNT materials,
sublattice,
density functional theory
Supporting agencies: The authors are grateful for financial support from the Russian Foundation for Basic Research (grant No. 19-29-03051mk). Ab initio calculations were carried out using the capabilities of the center for the collective use of computing resources of the Interdepartmental Supercomputer Center of the Russian Academy of Sciences.
About the Authors
A. A. Chistyakova
Lomonosov Moscow State University
Russian Federation
Russian Federation
1-2 Leninskie Gory, Moscow, 119991
Anna A. Chistyakova — Student, Faculty of Physics,
D. I. Bazhanov
Lomonosov Moscow State University;
Federal Research Center “Computer Science and Control” of the Russian Academy of Sciences;
Moscow Aviation Institute (National Research University)
Russian Federation
Russian Federation
1-2 Leninskie Gory, Moscow, 119991;
44-2 Vavilova Str., Moscow 119333;
4 Volokolamskoe Highway, Moscow 125993
Dmitriy I. Bazhanov — Cand. Sci. (Phys.-Math.), Senior Lecturer, Department of Solid State Physics, Faculty of Physics
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Review
For citations:
Chistyakova A.A., Bazhanov D.I. The study of nickel impurity segregation on LSNT perovskite open surfaces by means of ab initio molecular dynamics. Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering. 2021;24(4):260-266. (In Russ.) https://doi.org/10.17073/1609-3577-2021-4-260-266
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