Abstract:
We show, by means of ab-initio calculations, that electron-electron correlations play an important role in potassium-doped picene ($K_x$-picene), recently characterized as a superconductor with $T_c = 18K$. The inclusion of exchange interactions by means of hybrid functionals reproduces the correct gap for the undoped compound and predicts an antiferromagnetic state for $x=3$, where superconductivity has been observed. The latter finding is compatible with a sizable value of the correlation strength, in agreement with simple estimates. Our results highlight the similarity between potassium-doped picene and alkali-doped fulleride superconductors.

Abstract:
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion modes while the Os-O displacements change the d-p hybridization as in common ferroelectric insulators. Within the manifold of the d-orbitals, a dual behavior emerges. The ferroelectric transition is indeed mainly associated to the nominally empty e$_g$ orbitals which are hybridized with the oxygen p orbitals, while the t$_{2g}$ orbitals are responsible of the metallic response. Interestingly, these orbitals are nominally half-filled by three electrons, a configuration which suffers from strong correlation effects even for moderate values of the screened Coulomb interaction.

Abstract:
The formation of interface dipoles in self-assembled monolayers (SAMs) of --CH$_3$ and --CF$_3$ terminated short-chain alkanethiolates on Ag(111) is studied by means of density functional theory calculations. The interface dipoles are characterized by monitoring the change in the surface work function upon adsorption of the SAM. We compare results obtained for SAMs in structures with a different packing density of molecules, i.e. {$(\sqrt{7}\times\sqrt{7}) R19.1^{\circ}$}, {$(\sqrt{3}\times\sqrt{3}) R30^{\circ}$}, and {p(2$\times$2)}. The work function of alkanethiolate SAMs on silver depends weakly on the packing density; that of fluorinatedalkanethiolates shows a stronger dependance. The results are analyzed in terms of two nearly independent contributions to the interface dipole. These originate respectively from the molecular dipoles and from a charge transfer between the metal surface and the molecules. The charge transfer is determined by the silver--sulfur bond and it is independent of the electronegativity of the molecules.

Abstract:
We show that electronic correlations decimate the intrinsic ferroelectric polarization of the recently discovered class of multiferroic manganites RMn$_2$O$_5$, where R is a rare earth element. Such is manifest from {\it ab initio} bandstructure computations that account for the strong local Coulomb interactions between the manganese 3d electrons --the root of magnetism in these materials. When including these the computed electronic, magnetic and lattice structure of multiferroic HoMn$_2$O$_5$ results in an amplitude and direction of polarization that is in accordance with experiment. The microscopic mechanism behind the decimation is a near cancellation of the ionic polarization induced by ferroelectric lattice displacements and the electronic one caused by valence charge redistributions.

Abstract:
The phase diagram of the high-Tc cuprates is dominated by the Mott insulating phase of the parent compounds. As we approach it from large doping, a standard Fermi-liquid gradually turns into a bad non-Fermi liquid metal, a process which culminates in the pseudogap regime, in which the antinodal region in momentum space acquires a gap before reaching a fully gapped Mott state. Here we show that experiments for electron- and hole-doped BaFe2As2 support an analogous scenario. The doping evolution is dominated by the influence of a Mott insulator that would be realized for half-filled conduction bands, while the stoichiometric compound does not play a special role. Weakly and strongly correlated conduction electrons coexist in much of the phase diagram, a differentiation which increases with hole doping. We identify the reason for this selective Mottness in a strong Hund's coupling, which decouples the different orbitals. Each orbital then behaves as a single band Hubbard model, where the correlation degree only depends on how doped is each orbital from half-filling. Our scenario reconciles contrasting evidences on the electronic correlation strength and establishes a deep connection with the cuprates.

Abstract:
We investigate the magnetic phase diagram of the newly discovered iron-based high temperature oxypnictide superconductors of the type RO$_{1-x}$F$_x $FeAs, with rare earths R=La, Sm, Nd, Pr and Ce by means of {\it ab initio} SGGA and SGGA+U density functional computations. We find undoped LaOFeAs to be a Mott insulator when incorporating electronic correlations via SGGA+U for any physically relevant value of $U$. The doped compounds are according to SGGA conductors with a transition from an antiferromagnetic to a non-magnetic state at a hole doping of concentration $x_c$=0.075 for R=Nd, Pr and at electron doping $x_c$=0.25 for Ce and 0.6 for Sm. Superconductivity in these rare-earth oxypnictides thus appears in the vicinity of a magnetic quantum critical point where electronic correlations are expected to play an important role because of the vicinity of a Mott insulating state at zero doping.

Abstract:
The electronic, magnetic and orbital structures of KCrF_3 are determined in all its recently identified crystallographic phases (cubic, tetragonal, and monoclinic) with a set of {\it ab initio} LSDA and LSDA+U calculations. The high-temperature undistorted cubic phase is metallic within the LSDA, but at the LSDA+U level it is a Mott insulator with a gap of 1.72 eV. The tetragonal and monoclinic phases of KCrF_3 exhibit cooperative Jahn-Teller distortions concomitant with staggered 3x^2-r^2/3y^2-r^2 orbital order. We find that the energy gain due to the Jahn-Teller distortion is 82/104 meV per chromium ion in the tetragonal/monoclinic phase, respectively. These phases show A-type magnetic ordering and have a bandgap of 2.48 eV. In this Mott insulating state KCrF_3 has a substantial conduction bandwidth of 2.1 eV, leading to the possibility for the kinetic energy of charge carriers in electron- or hole-doped derivatives of KCrF_3 to overcome the polaron localization at low temperatures, in analogy with the situation encountered in the colossal magnetoresistive manganites.

Abstract:
Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital ordering and a tendency to form spin dimers breaks inversion symmetry, leads to a ferroelectric ground-state with a polarization up to several $\mu C/cm^2$. The presence of improper ferroelectricity does not depend on hotly debated structural details of this material: in the Zener-polaron structure we find a similar dramatic ferroelectric response with a large polarization of purely magnetic origin.

Abstract:
La$_2$O$_3$Fe$_2$Se$_2$ can be explained in terms of Mott localization in sharp contrast with the metallic behavior of FeSe and other parent parent compounds of iron superconductors. We demonstrate that the key ingredient that makes La$_2$O$_3$Fe$_2$Se$_2$ a Mott insulator, rather than a correlated metal dominated by the Hund's coupling is the enhanced crystal-field splitting, accompanied by a smaller orbital-resolved kinetic energy. The strong deviation from orbital degeneracy introduced by the crystal-field splitting also pushes this materials close to an orbital-selective Mott transition. We predict that either doping or uniaxial external pressure can drive the material into an orbital-selective Mott state, where only one or few orbitals are metallized while the others remain insulating.

Abstract:
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule' texture with an ensuing bandgap of 20 meV. The alternative structure, nearly degenerate in energy, with the In and Te atoms on top of carbon sites is characterized instead by gapless spectrum with the original Dirac cones of graphene reshaped, depending on the graphene-indium chalcogenide distance, either in the form of an undoubled pseudo-spin one Dirac cone or in a quadratic band crossing point at the Fermi level. These electronic phases harbor charge fractionalization and topological Mott insulating states of matter.