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- W2004366780 abstract "We investigate electronic excitations of the $mathrm{H}:mathrm{Si}(001)text{ensuremath{-}}(2ifmmodetimeselsetexttimesfi{}1)$ monohydride surface using first-principles approaches. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the $GW$ approximation. Taking the electron-hole interaction into account, electron-hole pair states and optical excitations are obtained from the solution of the Bethe-Salpeter equation for the electron-hole two-particle Green's function. In this work we focus, in particular, on localized excitations of the silicon-hydrogen bonds at the surface layer. These excitations give rise to an outward-directed force on the hydrogen atoms, which may well explain their optically induced desorption from the surface as observed in recent experiments. The localization of the excitation is described by an artificial confinement potential in addition to standard many-body perturbation theory." @default.
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- W2004366780 date "2006-10-04" @default.
- W2004366780 modified "2023-10-18" @default.
- W2004366780 title "Electronic excitations of the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>H</mml:mi><mml:mo>:</mml:mo><mml:mi>Si</mml:mi><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo><mml:mtext>−</mml:mtext><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>monohydride surface: First-principles calculations" @default.
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- W2004366780 doi "https://doi.org/10.1103/physrevb.74.155405" @default.
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