The Fermi surface topology of $cI$16 Li at high pressures is studied using a recently developed first-principles unfolding method. We find the occurrence of a Lifshitz transition at $sim$43 GPa, which explains the experimentally observed anomalous on
set of the superconductivity enhancement toward lowered pressure. Furthermore we identify, in comparison with previous reports, additional nesting vectors that contribute to the $cI$16 structural stability. Our study highlights the importance of three-dimensional unfolding analyses for first-principles studies of Fermi surface topologies and instabilities in general.
Realization of conically linear dispersion, termed as Dirac cones, has recently opened up exciting opportunities for high-performance devices that make use of the peculiar transport properties of the massless carriers. A good example of current fashi
on is the heavily studied graphene, a single atomic layered graphite. It not only offers a prototype of Dirac physics in the field of condensed matter and materials science, but also provides a playground of various exotic phenomena. In the meantime, numerous routes have been attempted to search for the next graphene. Despite these efforts, to date there is still no simple guideline to predict and engineer such massless particles in materials. Here, we propose a theoretical recipe to create Dirac cones into anyones favorite materials. The method allows to tailor the properties, such as anisotropy and quantity, in any effective one-band two-dimensional lattice. We demonstrate the validity of our theory with two examples on the square lattice, an unlikely candidate hosting Dirac cones, and show that a graphene-like low-energy electronic structure can be realized. The proposed recipe can be applied in real materials via introduction of vacancy, substitution or intercalation, and also extended to photonic crystal, molecular array, and cold atoms systems.
We investigate the physical effects of translational symmetry breaking in Fe-based high-temperature superconductors due to alternating anion positions. In the representative parent compounds, including the newly discovered Fe-vacancy-ordered $mathrm{
K_{0.8}Fe_{1.6}Se_2}$, an unusual change of orbital character is found across the one-Fe Brillouin zone upon unfolding the first-principles band structure and Fermi surfaces, suggesting that covering a larger one-Fe Brillouin zone is necessary in experiments. Most significantly, the electron pockets (critical to the magnetism and superconductivity) are found only created with the broken symmetry, advocating strongly its full inclusion in future studies, particularly on the debated nodal structures of the superconducting order parameter.
