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- W2087036488 abstract "The electronic properties of Li-doped MgO(001) surfaces with and without O vacancies are investigated using density-functional theory within the full-potential linearized-augmented plane-wave approach. The calculated formation energy of an O vacancy on the Li-doped MgO(001) surface is drastically reduced to 6.55 eV from that on the MgO(001) clean surface (9.5 eV). This explains the experimental observation that Li impurity promotes the production of O vacancies. The Li-doped O-deficient MgO(001) surface is rich in gap states around the Fermi level, which should strongly enhance its chemical activity." @default.
- W2087036488 created "2016-06-24" @default.
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- W2087036488 date "2002-06-20" @default.
- W2087036488 modified "2023-09-27" @default.
- W2087036488 title "Effects of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=normal>Li</mml:mi></mml:math>impurities on<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=normal>MgO</mml:mi><mml:mn /><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo><mml:mn /></mml:math>" @default.
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- W2087036488 doi "https://doi.org/10.1103/physrevb.65.235432" @default.
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