Recently, the most intensely studied objects in the electronic theory of solids have been strongly correlated systems and graphene. However, the fact that the Dirac bands in graphene are made up of $sp^{2}$-electrons, which are subject to neither strong Hubbard repulsion $U$ nor strong Hund's rule coupling $J$ creates certain limitations in terms of novel, interaction-induced physics that could be derived from Dirac points. Here we propose GaCu$_{3}$(OH)$_{6}$Cl$_{2}$ (Ga-substituted herbertsmithite) as a correlated Dirac-Kagome metal combining Dirac electrons, strong interactions and frustrated magnetism. Using density functional theory (DFT), we calculate its crystallographic and electronic properties, and observe that it has symmetry-protected Dirac points at the Fermi level. Its many-body physics is excitingly rich, with possible charge, magnetic and superconducting instabilities. Through a combination of various many-body methods we study possible symmetry-lowering phase transitions such as Mott-Hubbard, charge or magnetic ordering, and unconventional superconductivity, which in this compound assumes an $f$-wave symmetry

Potassium-doped picene (Kxpicene) has recently been reported to be a superconductor at x = 3 with critical temperatures up to 18 K. Here we study the electronic structure of K-doped picene films by photoelectron spectroscopy and ab initio density functional theory combined with dynamical mean-field theory (DFT+DMFT). Experimentally we observe that, except for spurious spectral weight due to the lack of a homogeneous chemical potential at low K-concentrations (x ≈ 1), the spectra always display a finite energy gap. This result is supported by our DFT+DMFT calculations which provide clear evidence that Kxpicene is a Mott insulator for integer doping concentrations x = 1, 2, and 3. We discuss various scenarios to understand the discrepancies with previous reports of superconductivity and metallic behavior.

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of oxygen vacancies for the appearance of such a state 1 , we analyze by means of density functional theory (DFT) the electronic structure of various oxygen-deficient SrTiO3 surface slabs. We find a significant surface reconstruction after introducing oxygen vacancies and we show that the charges resulting from surface-localized oxygen vacancies -independently of the oxygen concentration-redistribute in the surface region and deplete rapidly within a few layers from the surface suggesting the formation of a 2DEG. We discuss the underlying model emerging from such observations.

On the basis of first-principles calculations, we present exotic geometrical and electronic properties in hydrogenated graphyne, a 2D material of sp−sp 2 hybrid carbon networks. Hydrogen atoms adsorbed onto sp-bonded carbon atoms can form both sp 2 -and sp 3 -hybridized bonds and can exist in three different geometries: in-plane, out-ofplane, and oblique-plane; this is in sharp contrast to hydrogenated graphene, which has only one hydrogenation geometry. The band gaps of hydrogenated graphyne can vary by ∼3 eV as the geometry changes. We also find that change in the hydrogen concentration allows a large band-gap tuning of ∼5 eV. Unlike hydrogenated graphene, in which H atoms show a tendency to cluster, H atoms tend to be dispersed in graphyne, making band-gap tuning feasible. These exotic properties in hydrogenated graphyne indicate that the band gap of hydrogenated graphyne can be tailored for new device applications. Furthermore, the composite of fully hydrogenated graphyne is C 1 H 1.75 , which has a hydrogen-to-carbon ratio greater than that of graphane (C 1 H 1 ). This large hydrogen capacity (∼13 wt % H) suggests that graphyne also can be used as a high-capacity hydrogen storage material.

We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave method, and compare our LDA+DCA results for SrVO3 to LDA with the dynamical mean field theory (LDA+DMFT) calculations as well as experimental observations on SrVO3. We find a qualitative agreement of the momentum resolved spectral function with angle-resolved photoemission spectra (ARPES) and former LDA+DMFT results. As a correction to LDA+DMFT, we observe more pronounced coherent peaks below the Fermi level, as indicated by ARPES experiments. In addition, we resolve the spectral functions in the K0 = (0, 0, 0) and K1 = (π, π, π) sectors of DCA, where band insulating and metallic phases coexist. Our approach can be applied to correlated compounds where not only local quantum fluctuations but also spatial fluctuations are important.