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• W2069309373 endingPage "14935" @default.
• W2069309373 startingPage "14925" @default.
• W2069309373 abstract "We present first-principles calculations of the electronic structure of crystalline fullerite (${mathrm{C}}_{60}$) and of several metal-doped ${mathit{A}}_{mathit{x}}$${mathrm{C}}_{60}$ fullerides (A=K,Ca,Sr,Ba and x=3, and ${mathrm{Ca}}_{5}$${mathrm{C}}_{60}$). Whereas the alkali-metal-doped ${mathit{A}}_{3}$${mathrm{C}}_{60}$ phases are metallaic for A=K,Rb,Cs, the alkaline-earth-doped ${mathit{A}}_{3}$${mathrm{C}}_{60}$ fullerides with A=Ca,Sr,Ba are narrow-gap semiconductors. This corresponds to complete electron transfers to the ${mathrm{C}}_{60}$ molecules and the formation of ${mathrm{C}}_{60}^{6mathrm{ensuremath{-}}}$ hexa-anions. The ${mathrm{Ca}}_{5}$${mathrm{C}}_{60}$ phase is metallic and shows a strong hybridization of the Ca ions over the tetrahedral and octahedral interstices of the face-centered cubic lattice of the ${mathrm{C}}_{60}$ molecules. Detailed calculations of the photoemission and inverse photoemission spectra are presented." @default.
• W2069309373 created "2016-06-24" @default.
• W2069309373 creator A5061657934 @default.
• W2069309373 creator A5090003078 @default.
• W2069309373 date "1993-11-15" @default.
• W2069309373 modified "2023-09-24" @default.
• W2069309373 title "Metallic and semiconducting phases of metal-doped fullerides" @default.
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• W2069309373 doi "https://doi.org/10.1103/physrevb.48.14925" @default.
• W2069309373 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/10008023" @default.
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