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• W18843491 endingPage "1772" @default.
• W18843491 startingPage "1766" @default.
• W18843491 abstract "We present local-density pseudopotential calculations of the structural and electronic properties of potassium fulleride ${mathrm{K}}_{mathit{n}}$${mathrm{C}}_{60}$ (n=1,2,3,6) crystals, with an emphasis on the superconducting ${mathrm{K}}_{3}$${mathrm{C}}_{60}$ phase. The calculated enthalpies of reaction for all of the potassium fullerides are within 1.4--1.7 eV per K atom. The pressure-versus-volume equation of state indicates that ${mathrm{K}}_{3}$${mathrm{C}}_{60}$ is less compressible than ${mathrm{C}}_{60}$. The band structure ${mathrm{K}}_{3}$${mathrm{C}}_{60}$ is very similar to that of ${mathrm{C}}_{60}$, and we discuss how it changes with pressure. Using calculated valence charge densities, we show that the valence electrons of the K atoms are almost completely transferred to the lowest unoccupied bands of the ${mathrm{C}}_{60}$ molecular solid." @default.
• W18843491 created "2016-06-24" @default.
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• W18843491 date "1992-07-15" @default.
• W18843491 modified "2023-10-16" @default.
• W18843491 title "Structural and electronic 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>K</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=italic>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:…" @default.
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• W18843491 doi "https://doi.org/10.1103/physrevb.46.1766" @default.
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