Graphite intercalation compounds under pressure: A first-principles density functional theory study

Gabor Csanyi, Chris J. Pickard, B. D. Simons, R. J. Needs

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C6Ca 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 (greater than or similar to 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.

Original languageEnglish
Number of pages4
JournalPhysical Review. B, Condensed matter and materials physics
Volume75
DOIs
Publication statusPublished - Feb 2007

Keywords

  • SUPERCONDUCTIVITY
  • YCRB4

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