2006/11/20 by Gabor Csanyi, Gábor Cśanyi, Chris J. Pickard +7
Engineering · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Fiber-reinforced polymer composites #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Superconductivity (cond-mat.supr-con) #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.cond-mat/0611511
4 pages 4 figures
arxiv created 2006/11/20 · openalex publication_date 2006/11/20 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 (\gtrsim 18 GPa) is unstable towards the formation of a novel 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.