文章基本信息

标题：Suppression of the two-dimensional electron gas in LaGaO₃/SrTiO₃ by cation intermixing
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作者：S. Nazir ; B. Amin ; U. Schwingenschlögl 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2013
卷号：3
DOI：10.1038/srep03409
出版社：Springer Nature
摘要：Cation intermixing at the n -type polar LaGaO₃/SrTiO₃ (001) interface is investigated by first principles calculations. Ti⇔Ga, Sr⇔La, and SrTi⇔LaGa intermixing are studied in comparison to each other, with a focus on the interface stability. We demonstrate in which cases intermixing is energetically favorable as compared to a clean interface. A depopulation of the Ti 3 d_xy orbitals under cation intermixing is found, reflecting a complete suppression of the two-dimensional electron gas present at the clean interface.