15 research outputs found
Understanding Novel Superconductors with Ab Initio Calculations
This chapter gives an overview of the progress in the field of computational
superconductivity.
Following the MgB2 discovery (2001), there has been an impressive
acceleration in the development of methods based on Density Functional Theory
to compute the critical temperature and other physical properties of actual
superconductors from first-principles. State-of-the-art ab-initio methods have
reached predictive accuracy for conventional (phonon-mediated) superconductors,
and substantial progress is being made also for unconventional superconductors.
The aim of this chapter is to give an overview of the existing computational
methods for superconductivity, and present selected examples of material
discoveries that exemplify the main advancements.Comment: 38 pages, 10 figures, Contribution to Springer Handbook of Materials
Modellin
Intercalation of graphite and hexagonal boron nitride by lithium
Although graphite and hexagonal form of BN (h-BN) are isoelectronic and have very similar lattice structures, it has been very difficult to
intercalate h-BN while there are hundreds of intercalation compounds
of graphite. We have done a comparative first principles investigation of lithium intercalation of graphite and hexagonal boron nitride to provide clues for the difficulty of h-BN intercalation. In
particular lattice structure, cohesive energy, formation enthalpy,
charge transfer and electronic structure of both intercalation
compounds are calculated in the density functional theory framework
with local density approximation to the
exchange-correlation energy. The calculated formation enthalpy
of the considered forms of Li intercalated h-BN is found to be positive which rules out h-BN intercalation without externally supplied energy. Also, the Li(BN)3 form of Li-intercalated
h-BN is found to have a large electronic density of states at the Fermi level and an interlayer state that crosses Fermi level at the zone center; these properties make it an interesting material to investigate the role of interlayer states in the superconductivity of alkali intercalated layered structures. The most pronounced change in the charge distribution of the intercalated compounds is found to be charge transfer from the planar Ï states to the Ï states