K\"ahler currents and null loci

We prove that the non-Kahler locus of a nef and big class on a compact complex manifold bimeromorphic to a Kahler manifold equals its null locus. In particular this gives an analytic proof of a theorem of Nakamaye and Ein-Lazarsfeld-Mustata-Nakamaye-Popa. As an application, we show that finite time non-collapsing singularities of the Kahler-Ricci flow on compact Kahler manifolds always form along analytic subvarieties, thus answering a question of Feldman-Ilmanen-Knopf and Campana. We also extend the second author's results about noncollapsing degenerations of Ricci-flat Kahler metrics on Calabi-Yau manifolds to the nonalgebraic case.Comment: 29 pages, 1 figure; small improvements, final version to appear in Invent. Mat

Electron corrected Lorentz forces in solids and molecules in magnetic field

We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of electronic origin, which depends explicitly on the velocity of all other ions. It is formulated in terms of a Berry curvature, in a form directly suitable for future first principles classical dynamics simulations based {\it e.g.,} on density functional methods. As a preliminary analytical demonstration we present the dynamics of an H$_2$ molecule in a field of intermediate strength, approximately describing the electrons through Slater's variational wavefunction.Comment: 5 pages, 2 figures; to appear in Phys. Rev.

Modeling the Unconventional Superconducting Properties of Expanded A3_3C60_{60} Fullerides

The trivalent alkali fullerides A$_3$C$_{60}$, where C$_{60}$ are a well established family of molecular superconductors. The electron pairing has s-wave symmetry and is due to standard electron-phonon coupling, in particular by Jahn-Teller intramolecular C$_{60}$ vibrations. A source of renewed interest in these systems are indications of strong electron-electron repulsion, which emerges especially in compounds where the C$_{60}$-C$_{60}$ distance is expanded. In several compounds after an initial increases T$_c$, further expansions leads to a decline of superconductivity and its eventual disappearance in favor of a Mott insulating state We theoretically study a three-orbital Hubbard model including the phonon-mediated interaction using Dynamical Mean-Field Theory, which is particularly suitable due to the local nature of all the interactions. We studied the system as a function of the ratio of intra-molecular repulsion $U$ over the electron bandwidth $W$, the increase of $U/W$ representing the main effect of lattice expansion. The phase diagram is close to that of actual materials, with a dome-shaped superconducting region preceding the Mott transition. Unconventional properties predicted by this model include: (i) a pseudogap in the normal phase; (ii) a gain of kinetic energy and of d.c. conductivity at the onset of superconductivity; (iii) regular spin susceptibility and specific heat despite strong correlations; (iv) the emergence of more than one energy scale governing the renormalized single particle dispersion. These predictions, if confirmed, would establish fullerides, especially the expanded ones, as members of the wider family of strongly correlated superconductors.Comment: 17 pages, 11 figures, to be published on Rev. Mod. Phys. (Colloquia

Charge density waves and surface Mott insulators for adlayer structures on semiconductors: extended Hubbard modeling

Motivated by the recent experimental evidence of commensurate surface charge density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of electron-electron interactions, and also of electron-phonon coupling, on the narrow surface state band originating from the outer dangling bond orbitals of the surface. We model the sqrt{3} dangling bond lattice by an extended two-dimensional Hubbard model at half-filling on a triangular lattice. We include an on-site Hubbard repulsion U and a nearest-neighbor Coulomb interaction V, plus a long-ranged Coulomb tail. The electron-phonon interaction is treated in the deformation potential approximation. We have explored the phase diagram of this model including the possibility of commensurate 3x3 phases, using mainly the Hartree-Fock approximation. For U larger than the bandwidth we find a non-collinear antiferromagnetic SDW insulator, possibly corresponding to the situation on the SiC and K/Si surfaces. For U comparable or smaller, a rich phase diagram arises, with several phases involving combinations of charge and spin-density-waves (SDW), with or without a net magnetization. We find that insulating, or partly metallic 3x3 CDW phases can be stabilized by two different physical mechanisms. One is the inter-site repulsion V, that together with electron-phonon coupling can lower the energy of a charge modulation. The other is a novel magnetically-induced Fermi surface nesting, stabilizing a net cell magnetization of 1/3, plus a collinear SDW, plus an associated weak CDW. Comparison with available experimental evidence, and also with first-principle calculations is made.Comment: 11 pages, 9 figure

Strong Correlations in Electron Doped Phthalocyanine Conductors Near Half Filling

We propose that electron doped nontransition metal-phthalocyanines (MPc) like ZnPc and MgPc, similar to those very recently reported, should constitute novel strongly correlated metals. Due to orbital degeneracy, Jahn-Teller coupling and Hund's rule exchange, and with a large on-site Coulomb repulsion, these molecular conductors should display, particularly near half filling at two electrons/molecule, very unconventional properties, including Mott insulators, strongly correlated superconductivity, and other intriguing phases.Comment: 4 pages, 1 figure, submited to PR

Two-Stage Rotational Disordering of a Molecular Crystal Surface: C\u3csub\u3e60\u3c/sub\u3e

We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C60 fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, between a low-temperature ordered (2×2) state, and a high-temperature (1×1) disordered phase. In the intermediate regime there is partial disorder, strongest for a subset of particularly frustrated surface molecules. These concepts and calculations provide a coherent understanding of experimental observations, with possible extension to other molecular crystal surfaces

Magic structures of helical multi-shell zirconium nanowires

The structures of free-standing zirconium nanowires with 0.6$-$2.8 nm in diameter are systematically studied by using genetic algorithm simulations with a tight-binding many body potential. Several multi-shell growth sequences with cylindrical structures are obtained. These multi-shell structures are composed of coaxial atomic shells with the three- and four-strands helical, centered pentagonal and hexagonal, and parallel double-chain-core curved surface epitaxy. Under the same growth sequence, the numbers of atomic strands in inner- and outer-shell show even-odd coupling and usually differ by five. The size and structure dependence of angular correlation functions and vibrational properties of zirconium nanowire are also discussed.Comment: 14 pages, 4 figure