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- W2035257434 abstract "Self-consistent electronic structures and bond orbitals constructed from ${mathrm{sp}}^{3}$-hybridized atom-centered orthogonal linear muffin-tin orbitals (LMTO's) are used to study the bonding properties of Zintl phases. Calculation of the relative bonding-antibonding character allows a study of trends in the bonding. The examination includes binary (LiM with M=B--Tl, NaIn, and NaTl) and ternary (LiAlSi) Zintl phases. In this way it is possible to obtain quantitative values for the ``degree of ${mathrm{sp}}^{3}$ bonding'' in these compounds. The trends follow those found in B2-B32 structural energy differences. Furthermore, by transforming the LMTO's to the localized basis we calculate the full nonspherical charge distributions." @default.
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- W2035257434 date "1986-11-15" @default.
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- W2035257434 title "Calculated electron densities and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msup><mml:mrow><mml:mi>sp</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>-bonding character for binary and ternary Zintl phases" @default.
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- W2035257434 doi "https://doi.org/10.1103/physrevb.34.7080" @default.
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