ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions

IF 1.8 4区物理与天体物理 Q3 PHYSICS, APPLIED

Modern Physics Letters B Pub Date : 2023-11-28 DOI:10.1142/s0217984923420046

Roberts Eglitis, J. Purans, A. Popov, S. Piskunov, Ran Jia, S. Kruchinin

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Abstract

We, at the ab initio level, simulated the rearrangement magnitudes of the adjacent neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They are noticeably greater than the respective ionic shift magnitudes of the adjacent neighboring ions surrounding the bulk F-center. In ABO3 perovskites, the electron charge is noticeably better bounded on the inside of the bulk oxygen vacancy, as interior the respective (100) surface vacancy. The oxygen vacancy formation energy, located on the (100) surface of ABO3 perovskites, as a rule, is smaller as in the bulk. This slight energy distinction encourages the oxygen vacancy segregation from the ABO3 perovskite bulk to their (100) surfaces. The ABO3 complex oxide (100) surface F-center generated defect levels are positioned nearer to the (100) surface CB bottom than the bulk F-center generated respective defect levels. In contrary, the BaF2, SrF2 and CaF2, both, surface and bulk F-center charges are well localized inside the fluorine vacancy. The ionic rearrangement magnitudes of the adjacent neighboring ions, surrounding the surface and bulk F-centers in BaF2, SrF2 and CaF2 matrixes, are much smaller regarding the respective situation in ABO3 perovskites.

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ABO3 包晶以及 BaF2、SrF2 和 CaF2 体积和表面 F 中心第一性原理预测

我们在 ab initio 水平上模拟了 ABO3 包晶基体中围绕 (100) 表面 F 中心的相邻离子的重排幅度。它们明显大于围绕体F中心的相邻相邻离子各自的离子移动幅度。在 ABO3 包晶中，电子电荷在大块氧空位内部的束缚明显优于在各自 (100) 表面空位内部的束缚。位于 ABO3 包晶（100）表面的氧空位形成能通常小于块体。这种微小的能量差异促使氧空位从 ABO3 包晶块体分离到其 (100) 表面。ABO3 复合氧化物（100）表面 F 中心产生的缺陷水平比块体 F 中心产生的相应缺陷水平更靠近（100）表面 CB 底部。相反，BaF2、SrF2 和 CaF2 的表面和块体 F 中心电荷都很好地定位在氟空位内部。在 BaF2、SrF2 和 CaF2 基质中，围绕表面和块体 F 中心的相邻相邻离子的离子重排幅度要比 ABO3 包晶的相应情况小得多。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Modern Physics Letters B 物理-物理：凝聚态物理

CiteScore

3.70

自引率

10.50%

发文量

235

审稿时长

5.9 months

期刊介绍： MPLB opens a channel for the fast circulation of important and useful research findings in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low-dimensional materials. The journal also contains a Brief Reviews section with the purpose of publishing short reports on the latest experimental findings and urgent new theoretical developments.