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- W2009530137 abstract "We studied the structural and electronic properties of some of the Ba and Sr guest-containing type-I semiconductor clathrate alloys ${text{Ba}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ and ${text{Sr}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ for three values of the Si composition $x$ $(x=0,5,15)$. Our calculations are based on the generalized gradient approximation to density functional theory. Starting with the stable structures of the clathrate semiconductors ${text{Ba}}_{8}{text{Ga}}_{16}{text{Ge}}_{30}$ and ${text{Sr}}_{8}{text{Ga}}_{16}{text{Ge}}_{30}$ containing no Ga-Ga bonds, we constructed unit cells of ${text{Ba}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ and ${text{Sr}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ by replacing appropriate numbers of the framework Ge atoms with Si. For the values of the Si composition $x$ that we considered, we found that the fundamental band gap of ${text{Ba}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ decreases with increasing $x$. However, we found that the band gap of ${text{Sr}}_{8}{text{Ga}}_{16}{text{Si}}_{x}{text{Ge}}_{30ensuremath{-}x}$ increases with increasing $x$. Our results also show that several electronic states near the top of the valence band and near the bottom of the conduction band in both materials are modified by the $text{Si}text{ }p$ states. The trends in the structural and electronic properties of these materials as $x$ is varied are discussed, and our results are compared to experiment where possible." @default.
- W2009530137 created "2016-06-24" @default.
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- W2009530137 date "2008-05-09" @default.
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- W2009530137 title "First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloys<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Ba</mml:mtext></mml:mrow><mml:mn>8</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>Ga</mml:mtext></mml:mrow><mml:mrow><mml:mn>16</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>Si</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mrow…" @default.
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- W2009530137 doi "https://doi.org/10.1103/physrevb.77.205203" @default.
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