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

STUDIES IN TRAVEL BEHAVIOUR AND MOBILITY MANAGEMENT NEED A SPECIAL SCIENTIFIC DISCIPLINE: “MOBILISTICS”

Some lessons have been learnt about travel behaviour, e.g. how travel time consumption seems constant and independent of the economic and social situation and how improvements in speed increase trip length. However, although travel behaviour has been studied for many years, few theories have been developed. A theoretical approach is presented here based on the ideas that 1) transport demand is generated by dissatisfaction with one's own space, 2) the individual tries to maximize benefit at the destination compared to utility at the origin and travel costs. Promoting sustainable transport increases the need for an extensive knowledge and understanding of individual choice behaviour and how transport consumers will react to and accept different measures. It is thus time to establish a scientific discipline for research and development in travel demand and mobility management – Mobilistics Four subspecialties are identified: –Traffic Generetics, how travel demand is generated and satisfied under various land use structures, socio-economic conditions, policy instruments etc., including the substitution of travel by telecommunication;–Travel Informatics, how to bring information to transport consumers and traffic operators;–Mobility Management, how to manage travel demand, organize traffic services and analyze and evaluate the societal consequences.–Traffic Flow Dynamics, how to apply IT and other techniques to control traffic flows efficiently in networks.Mobilistics covers the behavioural sciences and transportation. Specialized professorships and university institutions ought to be established

Important role of alkali atoms in A4C60

We show that hopping via the alkali atoms plays an important role for the t1u band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is broadened by more than 40 % by the presence of the alkali atoms. The difference between A4C60 and A3C60 is in particular due to the less symmetric location of the alkali atoms in A4C60.Comment: 5 pages, revtex, 2 figures, submitted to Phys. Rev. B more information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene

Mott Transition in Degenerate Hubbard Models: Application to Doped Fullerenes

The Mott-Hubbard transition is studied for a Hubbard model with orbital degeneracy N, using a diffusion Monte-Carlo method. Based on general arguments, we conjecture that the Mott-Hubbard transition takes place for U/W \propto \sqrt{N}, where U is the Coulomb interaction and W is the band width. This is supported by exact diagonalization and Monte-Carlo calculations. Realistic parameters for the doped fullerenes lead to the conclusion that stoichiometric A_3 C_60 (A=K, Rb) are near the Mott-Hubbard transition, in a correlated metallic state.Comment: 4 pages, revtex, 1 eps figure included, to be published in Phys.Rev.B Rapid Com

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

The transition from the adiabatic to the sudden limit in core level photoemission: A model study of a localized system

We consider core electron photoemission in a localized system, where there is a charge transfer excitation. The system is modelled by three electron levels, one core level and two outer levels. The model has a Coulomb interaction between these levels and the continuum states into which the core electron is emitted. The model is simple enough to allow an exact numerical solution, and with a separable potential an analytic solution. We calculate the ratio r(omega) between the weights of the satellite and the main peak as a function of the photon energy omega. The transition from the adiabatic to the sudden limit takes place for quite small photoelectron kinetic energies. For such small energies, the variation of the dipole matrix element is substantial and described by the energy scale Ed. Without the coupling to the photoelectron, the corresponding ratio r0(omega) is determined by Ed and the satellite excitation energy dE. When the interaction potential with the continuum states is introduced, a new energy scale Es=1/(2Rs^2) enters, where Rs is a length scale of the interaction potential. At threshold there is typically a (weak) constructive interference between intrinsic and extrinsic contributions, and the ratio r(omega)/r0(omega) is larger than its limiting value for large omega. The interference becomes small or weakly destructive for photoelectron energies of the order Es. For larger energies r(omega)/r0(omega) therefore typically has a weak undershoot. If this undershoot is neglected, r(omega)/r0(omega) reaches its limiting value on the energy scale Es.Comment: 18 pages, latex2e, 13 eps figure

Large oscillating non-local voltage in multi-terminal single wall carbon nanotube devices

We report on the observation of a non-local voltage in a ballistic one-dimensional conductor, realized by a single-wall carbon nanotube with four contacts. The contacts divide the tube into three quantum dots which we control by the back-gate voltage $V_g$. We measure a large \emph{oscillating} non-local voltage $V_{nl}$ as a function of $V_g$ with zero mean. Though a classical resistor model can account for a non-local voltage including change of sign, it fails to describe the magnitude properly. The large amplitude of $V_{nl}$ is due to quantum interference effects and can be understood within the scattering-approach of electron transport

Ex-situ Tunnel Junction Process Technique Characterized by Coulomb Blockade Thermometry

We investigate a wafer scale tunnel junction fabrication method, where a plasma etched via through a dielectric layer covering bottom Al electrode defines the tunnel junction area. The ex-situ tunnel barrier is formed by oxidation of the bottom electrode in the junction area. Room temperature resistance mapping over a 150 mm wafer give local deviation values of the tunnel junction resistance that fall below 7.5 % with an average of 1.3 %. The deviation is further investigated by sub-1 K measurements of a device, which has one tunnel junction connected to four arrays consisting of N junctions (N = 41, junction diameter 700 nm). The differential conductance is measured in single-junction and array Coulomb blockade thermometer operation modes. By fitting the experimental data to the theoretical models we found an upper limit for the local tunnel junction resistance deviation of ~5 % for the array of 2N+1 junctions. This value is of the same order as the minimum detectable deviation defined by the accuracy of our experimental setup