ABO3钙钛矿体积和表面f中心的从头计算

2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT) Pub Date : 2021-05-19 DOI:10.1109/ELIT53502.2021.9501142

Roberts Eglitis, A. I. Popov

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引用次数: 0

摘要

我们分析了BaTiO3, SrTiO3, PbZrO3和SrZrO3块体的系统趋势，以及很少进行(001)表面f中心从头计算。ABO3钙钛矿体F中心附近的近邻原子位移比(001)表面F中心附近的近邻原子位移小得多。ABO3钙钛矿(001)表面的F中心电子比块体的F中心电子更离域。我们计算的BaTiO3、SrTiO3、PbZrO3和SrZrO3块体及其(001)表面F中心之间的形成能差触发了从块体晶体向ABO3钙钛矿(001)表面的F中心偏析。

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Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites

We analyzed systematic trends in BaTiO3, SrTiO3, PbZrO3 and SrZrO3 bulk as well as very rarely performed (001) surface F-center ab initio calculations. The nearest neighbor atomic displacements around the bulk F-center in the ABO3 perovskites are considerably smaller than the relevant neighbor atomic displacements around the (001) surface $F$-centers. The $F$-center electrons are more delocalized for the ABO3 perovskite (001) surface $F$-center than for the bulk $F$-center. Our calculated formation energy differences between the BaTiO3, SrTiO3, PbZrO3 and SrZrO3 bulk and its (001) surface $F$-centers triggers the $F$-center segregation from the bulk crystal towards the ABO3 perovskite (001) surface.

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2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT)

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