Optical conductivity in A3C60 (A=K, Rb)

We study the optical conductivity in A3C60 (A =K, Rb). The effects of the electron-phonon interaction is included to lowest order in the coupling strength lambda. It is shown that this leads to a narrowing of the Drude peak by a factor 1+lambda and a transfer of weight to a mid-infrared peak at somewhat larger energies than the phonon energy. Although this goes in the right direction, it is not sufficient to describe experiment.Comment: 5 pages, revtex, 2 figures more information at http://librix.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene

Nonlocal density functionals and the linear response of the homogeneous electron gas

The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct linear response function of the uniform electron gas. WDA is constructed so that it is exact in the limit of one-electron systems. We derive an expression for the linear response of the uniform gas in the WDA, and calculate it for several flavors of WDA. We then compare the results with the Monte-Carlo data on the exchange-correlation local field correction, and identify the weak points of conventional WDA in the homogeneous limit. We suggest how the WDA can be modified to improve the response function. The resulting approximation is a good one in both opposite limits, and should be useful for practical nonlocal density functional calculations.Comment: 4 pages, two eps figures embedde

Metal-insulator transitions: Influence of lattice structure, Jahn-Teller effect, and Hund's rule coupling

We study the influence of the lattice structure, the Jahn-Teller effect and the Hund's rule coupling on a metal-insulator transition in AnC60 (A= K, Rb). The difference in lattice structure favors A3C60 (fcc) being a metal and A4C60 (bct) being an insulator, and the coupling to Hg Jahn-Teller phonons favors A4C60 being nonmagnetic. The coupling to Hg (Ag) phonons decreases (increases) the value Uc of the Coulomb integral at which the metal-insulator transition occurs. There is an important partial cancellation between the Jahn-Teller effect and the Hund's rule coupling.Comment: 4 pages, RevTeX, 3 eps figure, additional material available at http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene

Crystal-field splittings in CeX (X= N, P, As, Sb, Bi) compounds

The unusual and interesting physical properties of rare earth intemetallic compounds have their origin in the combination of strongly correlated 4f states and their hybridization with the conduction electron sea, which gives rise to their complex low temperature Kondo behavior. In particular, Ce compounds are very sensitive to the crystalline and chemical environment, as compared to other rare earth systems. The interaction of the 4f state with the conduction band plays an important role in the determination of the different magnetic, structural and transport properties of these systems. Among the cerium compounds, those of the type CeX, which crystallize in the rock salt structure, exhibit extremely unusual magnetic properties. By making use of the mixed LDA-NCA calculation technique we analyse the crystal-field splittings of CeX compounds (X=N, P, As, Sb, Bi). The obtained ab-initio hybridization functions are taken as imputs to calculate the crystal-field splittings within NCA (non crossing approximation) and the tendencies are contrasted with experiments. KEY WORDS: Highly correlated systems, crystal fields, p-electron.Comment: 8 pages, 2 figure

Screening, Coulomb pseudopotential, and superconductivity in alkali-doped Fullerenes

We study the static screening in a Hubbard-like model using quantum Monte Carlo. We find that the random phase approximation is surprisingly accurate almost up to the Mott transition. We argue that in alkali-doped Fullerenes the Coulomb pseudopotential $\mu^\ast$ is not very much reduced by retardation effects. Therefore efficient screening is important in reducing $\mu^{\ast}$ sufficiently to allow for an electron-phonon driven superconductivity. In this way the Fullerides differ from the conventional picture, where retardation effects play a major role in reducing the electron-electron repulsion.Comment: 4 pages RevTeX with 2 eps figures, additional material available at http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene

Magnetic anisotropy in strained manganite films and bicrystal junctions

Transport and magnetic properties of LSMO manganite thin films and bicrystal junctions were investigated. Manganite films were epitaxially grown on STO, LAO, NGO and LSAT substrates and their magnetic anisotropy were determined by two techniques of magnetic resonance spectroscopy. Compare with cubic substrates a small (about 0.3 persentage), the anisotropy of the orthorhombic NGO substrate leads to a uniaxial anisotropy of the magnetic properties of the films in the plane of the substrate. Samples with different tilt of crystallographic basal planes of manganite as well as bicrystal junctions with rotation of the crystallographic axes (RB - junction) and with tilting of basal planes (TB - junction) were investigated. It was found that on vicinal NGO substrates the value of magnetic anisotropy could be varied by changing the substrate inclination angle from 0 to 25 degrees. Measurement of magnetic anisotropy of manganite bicrystal junction demonstrated the presence of two ferromagnetically ordered spin subsystems for both types of bicrystal boundaries RB and TB. The magnitude of the magnetoresistance for TB - junctions increased with decreasing temperature and with the misorientation angle even misorientation of easy axes in the parts of junction does not change. Analysis of the voltage dependencies of bicrystal junction conductivity show that the low value of the magnetoresistance for the LSMO bicrystal junctions can be caused by two scattering mechanisms with the spin- flip of spin - polarized carriers due to the strong electron - electron interactions in a disordered layer at the bicrystal boundary at low temperatures and the spin-flip by anti ferromagnetic magnons at high temperatures.Comment: 26 pages, 10 figure

Electronic thermal conductivity at high temperatures: Violation of the Wiedemann-Franz law in narrow band metals

We study the electronic part of the thermal conductivity kappa of metals. We present two methods for calculating kappa, a quantum Monte-Carlo (QMC) method and a method where the phonons but not the electrons are treated semiclassically (SC). We compare the two methods for a model of alkali-doped C60, A3C60, and show that they agree well. We then mainly use the SC method, which is simpler and easier to interpret. We perform SC calculations for Nb for large temperatures T and find that kappa increases with T as kappa(T)=a+bT, where a and b are constants, consistent with a saturation of the mean free path, l, and in good agreement with experiment. In contrast, we find that for A3C60, kappa(T) decreases with T for very large T. We discuss the reason for this qualitatively in the limit of large T. We give a quantum-mechanical explanation of the saturation of l for Nb and derive the Wiedemann-Franz law in the limit of T much smaller than W, where W is the band width. In contrast, due to the small W of A3C60, the assumption T much smaller than W can be violated. We show that this leads to kappa(T) \sim T^{-3/2} for very large T and a strong violation of the Wiedemann-Franz law.Comment: 8 pages, 4 figure

Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6

In attempt to explore half-metallic properties of the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g-states of these compounds. All parameters of such model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock method, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows: (i) all ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V- and Mo/Tc-sites (except Sr2VMoO6); (ii) all ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no half-metallic antiferromagnetism has been found; (iii) moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of the most of these systems is expected to be more complex. In addition, we discuss several methodological issues related to the nonuniqueness of the effective potential for the magnetic half-metallic and insulating states.Comment: 15 pages, 9 figure

Observation of quantum capacitance in the Cooper-pair transistor

We have fabricated a Cooper-pair transistor (CPT) with parameters such that for appropriate voltage biases, the sub-gap charge transport takes place via slow tunneling of quasiparticles that link two Josephson-coupled charge manifolds. In between the quasiparticle tunneling events, the CPT behaves essentially like a single Cooper-pair box (SCB). The effective capacitance of a SCB can be defined as the derivative of the induced charge with respect to gate voltage. This capacitance has two parts, the geometric capacitance, C_geom, and the quantum capacitance C_Q. The latter is due to the level anti-crossing caused by the Josephson coupling. It depends parametrically on the gate voltage and is dual to the Josephson inductance. Furthermore, it's magnitude may be substantially larger than C_geom. We have been able to detect C_Q in our CPT, by measuring the in-phase and quadrature rf-signal reflected from a resonant circuit in which the CPT is embedded. C_Q can be used as the basis of a charge qubit readout by placing a Cooper-pair box in such a resonant circuit.Comment: 3 figure