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首页> 外文期刊>Physical review, B. Condensed matter and materials physics >Graphite intercalation compounds under pressure: A first-principles density functional theory study
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Graphite intercalation compounds under pressure: A first-principles density functional theory study

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Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C_6Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the high-pressure system ( approx > 18 GPa) is unstable toward the formation of a class of layered structures, with the most stable compound involving carbon sheets containing five- and eight-membered rings. As well as discussing the energetics of the different classes of low enthalpy structures, we comment on the electronic structure of the high-pressure compound and its implications for superconductivity.

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