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- W1643636345 abstract "First-principles calculations based on density-functional theory and the pseudopotential method have been used to investigate the influence of gradient corrections to the standard local-density-approximation technique on the equilibrium structure and energetics of rutile ${mathrm{TiO}}_{2}$ and ${mathrm{SnO}}_{2}$ perfect crystals and their (110) surfaces. We find that gradient corrections increase the calculated lattice parameters by roughly 3%, as has been found for other types of material. Gradient corrections give only very minor changes to the equilibrium surface structure, but reduce the surface energies by about 30%. textcopyright{} 1996 The American Physical Society." @default.
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- W1643636345 date "1996-01-15" @default.
- W1643636345 modified "2023-10-17" @default.
- W1643636345 title "Influence of gradient corrections on the bulk and surface properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>SnO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></…" @default.
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- W1643636345 doi "https://doi.org/10.1103/physrevb.53.957" @default.
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