SrTiO3中氧空位的第一性原理研究

2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics Pub Date : 2007-05-27 DOI:10.1109/ISAF.2007.4393229

Do Doc Cuong, Seungwu Han, Jaichan Leela

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摘要

采用第一性原理计算方法对SrTiO3中的氧空位进行了研究，并对现场库仑相互作用进行了修正。本文对典型钙钛矿SrTiO3的多氧空位进行了计算。我们发现氧空位呈线性聚集的趋势，使得载流子浓度降低。

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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First principles study on oxygen vacancies in SrTiO3

Oxygen vacancy in SrTiO3 is studied using the first principles calculation with the correction of onsite Coulomb interaction. In this paper, we performed the calculations on the multi oxygen vacancies in typical perovskite SrTiO3. We found that the oxygen vacancies tend to cluster in a linear way which makes the reduction of electron carrier concentration.

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2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics

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