15 research outputs found
Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state
Although not an intrinsic superconductor, it has been long--known that, when
intercalated with certain dopants, graphite is capable of exhibiting
superconductivity. Of the family of graphite--based materials which are known
to superconduct, perhaps the most well--studied are the alkali metal--graphite
intercalation compounds (GIC) and, of these, the most easily fabricated is the
CK system which exhibits a transition temperature K. By increasing the alkali metal concentration (through high pressure
fabrication techniques), the transition temperature has been shown to increase
to as much as K in CNa. Lately, in an important recent
development, Weller \emph{et al.} have shown that, at ambient conditions, the
intercalated compounds \cyb and \cca exhibit superconductivity with transition
temperatures K and K respectively, in excess
of that presently reported for other graphite--based compounds. We explore the
architecture of the states near the Fermi level and identify characteristics of
the electronic band structure generic to GICs. As expected, we find that charge
transfer from the intercalant atoms to the graphene sheets results in the
occupation of the --bands. Yet, remarkably, in all those -- and only
those -- compounds that superconduct, we find that an interlayer state, which
is well separated from the carbon sheets, also becomes occupied. We show that
the energy of the interlayer band is controlled by a combination of its
occupancy and the separation between the carbon layers.Comment: 4 Figures. Please see accompanying experimental manuscript
"Superconductivity in the Intercalated Graphite Compounds C6Yb and C6Ca" by
Weller et a
Contribution to the understanding of tribological properties of graphite intercalation compounds with metal chloride
Intrinsic tribological properties of lamellar compounds are usually attributed to the presence of van der Waals gaps in their structure through which interlayer interactions are weak. The controlled variation of the distances and interactions between graphene layers by intercalation of electrophilic species in graphite is used in order to explore more deeply the friction reduction properties of low-dimensional compounds. Three graphite intercalation compounds with antimony pentachloride, iron trichloride and aluminium trichloride are studied. Their tribological properties are correlated to their structural parameters, and the interlayer interactions are deduced from ab initio bands structure calculations
Reproducibility in density functional theory calculations of solids
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements