Abstract
Graphical abstractDisplay Omitted Electronic structure of LnOx oxides.Explaining when 4f states enter band gap.Simplest first principles calculation of Ln oxides to date.How to choose Ln oxides for high K application. Lanthanide (rare earth) oxides are used in gate stacks as high K gate oxides and for threshold voltage control. It is important that such oxides do not have states in the main band gap due to localized 4f states. We present hybrid density functional calculations of the oxides which give an electronic structure in agreement with previous empirical models and that show which metal oxides have gap states.
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