Abstract
We present an application of density functional theory for superconductors to superconductivity in hydrogenated carbon nanotubes and fullerane (hydrogenated fullerene). We show that these systems are chemically similar to graphane (hydrogenated graphene) and like graphane, upon hole doping, develop a strong electron phonon coupling. This could lead to superconducting states with critical temperatures approaching 100 K, however this possibility depends crucially on if and how metallization is achieved.
Highlights
The development of accurate ab-initio many body methods for superconductivity, such as Eliashberg theory [1,2] and density functional theory for superconductors [3], as well as efficient numerical methods to compute electronic interactions [4,5,6] allows prediction of superconducting properties and the critical temperature (Tc) of materials without need of empirical parameters or experimental input
We present an application of density functional theory for superconductors to superconductivity in hydrogenated carbon nanotubes and fullerane
We show that these systems are chemically similar to graphane and like graphane, upon hole doping, develop a strong electron phonon coupling
Summary
The development of accurate ab-initio many body methods for superconductivity, such as Eliashberg theory [1,2] and density functional theory for superconductors [3], as well as efficient numerical methods to compute electronic interactions [4,5,6] allows prediction of superconducting properties and the critical temperature (Tc) of materials without need of empirical parameters or experimental input. One of which was SH3 at high pressure (200 GPa) [25], this was confirmed through diamond-anvil cell experiments [26] SH3 breaking the record for the highest-known critical temperature and the prejudice that high-Tc superconductivity is impossible to predict. The superconducting state is described by means of density functional theory for superconductors [3] (SCDFT) and an extension used to compute the order parameter in real space [34] This provides a natural description for large systems with low periodicity as nanotubes and buckyballs and is a strength of SCDFT over the more conventional Eliashberg approach in reciprocal space [35,36,37,38]. Large effort to develop the theoretical framework into a fully functioning method, investigating functionals [39,40,41,42], extensions [43,44,45,46] and transforming it into a useful and predictive tool in material science [23,47,48,49,50,51,52,53,54]
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