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 language | English |
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Number of pages | 4 |
Journal | Physical Review. B, Condensed matter and materials physics |
Volume | 75 |
DOIs | |
Publication status | Published - Feb 2007 |
Keywords
- SUPERCONDUCTIVITY
- YCRB4