The Study of Nickel Impurity Segregation on LSNT Perovskite Open Surfaces by Ab Initio Molecular Dynamics

被引：0
作者：
Chistyakova A.A. [1 ]
Bazhanov D.I. [1 ,2 ,3 ]
机构：
[1] Faculty of Physics, Moscow State University, Moscow
[2] Federal Research Center “Computer Science and Control,” Russian Academy of Sciences, Moscow
[3] Moscow Aviation Institute, Moscow
来源：
Russian Microelectronics | 2022年 / 51卷 / 08期
基金：
俄罗斯基础研究基金会;
关键词：
cation; cluster; density functional theory; LST and LSNT materials; perovskite; segregation; sublattice;
D O I：
10.1134/S1063739722080121
中图分类号：
学科分类号：
摘要：
Abstract: In this paper, the segregation of an Ni impurity on open surfaces of doped strontium titanate perovskite is investigated by the ab initio molecular dynamics method based on the density functional theory and applied to a model periodic cell with stoichiometry (Formula presented.). The studies are based on recent experimental observations on the segregation of Ni impurity atoms and their tendency to form clusters at the boundaries of (Formula presented.) (LSNT) perovskite structure defects. The results of the first-principles calculations of segregation energy showed that Ni actively segregates toward the open surfaces. It is found that during segregation, nickel atoms leave the crystal volume toward 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. © 2022, Pleiades Publishing, Ltd.
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页码：654 / 658
页数：4
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