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• W2024554908 abstract "The interface geometry and interface barrier heights have been calculated for different interface stoichiometries and a wide range of metals on cubic ${text{HfO}}_{2}$. The stable interface geometries for each stoichiometry have fourfold coordinated oxygen. Polar O rich, polar Hf rich, and various nonpolar (100), (110), and (111) interfaces are studied. The barrier heights or valence-band offsets depend strongly on the metal work function, consistent with a Schottky barrier pinning factor $S$ of about 0.92. There is a large interface dipole for O-rich interfaces, which reduces their barrier heights by about 0.9 eV below those of the nonpolar interfaces. This offset shift is consistent with that occurring at other systems when scaled with the electronic dielectric constant. Overall, the results show little intrinsic Schottky barrier pinning by metal-induced gap states. The experimentally observed pinning in device studies after high temperature annealing is due to an extrinsic mechanism such as band bending due to charged oxygen vacancies." @default.
• W2024554908 created "2016-06-24" @default.
• W2024554908 creator A5056592766 @default.
• W2024554908 creator A5079682073 @default.
• W2024554908 creator A5082406409 @default.
• W2024554908 date "2010-01-15" @default.
• W2024554908 modified "2023-10-10" @default.
• W2024554908 title "Electronic and atomic structure of metal-<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>HfO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>interfaces" @default.
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• W2024554908 doi "https://doi.org/10.1103/physrevb.81.035325" @default.
• W2024554908 hasPublicationYear "2010" @default.
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