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O. Gunnarsson

Publications and source records attributed to O. Gunnarsson.

50 records · Page 3Linked to original sources

Boundary effects on one-particle spectra of Luttinger liquids

We calculate one-particle spectra for a variety of models of Luttinger liquids with open boundary conditions. For the repulsive Hubbard model the spectral weight close to the boundary is enhanced in a large energy range around the chemical potential. A power law suppression, previously predicted by bosonization, only occurs after a crossover at energies very close to the chemical potential. Our comparison with exact spectra shows that the effects of boundaries can partly be understood within the Hartree-Fock approximation.

cond-mat.str-el↗

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.

cond-mat.str-el↗

Phonon spectral function for an interacting electron-phonon system

Using exact diagonalzation techniques, we study a model of interacting electrons and phonons. The spectral width of the phonons is found to be reduced as the Coulomb interaction U is increased. For a system with two modes per site, we find a transfer of coupling strength from the upper to the lower mode. This transfer is reduced as U is increased. These results give a qualitative explanation of differences between Raman and photoemission estimates of the electron-phonon coupling constants for A3C60 (A= K, Rb).

cond-mat.str-el↗

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.

cond-mat.mtrl-sci↗

Phonon line shape in disordered A3C60 (A= K, Rb)

We present a calculation of the Hg phonon self-energy for a model of A3C60 (A= K, Rb). The orientational disorder of the C60 molecules is included, and the lowest order self-energy diagram is considered. The calculations illustrate that due to the violation of momentum conservation by the orientational disorder, Raman scattering can measure the decay of a phonon in an electron-hole pair, allowing the estimate of the electron-phonon coupling from such experiments. Comparison with experimental line shapes further provides support for a local correlation of the molecular orientations, with neighboring molecules preferentially having orientations differing by a 90 degree rotation.

cond-mat.mtrl-sci↗

Cuprate core level line shapes for different Cu-O networks

We have studied the Cu core level photoemission spectra in the Anderson impurity model for cuprates with different Cu-O networks, dimensionalities (zero, one, two and three) and Cu valencies (two and three). We focus on the shape of the leading peak and obtain very good agreement with the experimental data. We show how the shape of the spectrum is related to the valence electronic structure and the Cu-O network but also that other atoms can play a role.

cond-mat.mtrl-sci↗

The GW method

Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the standard density functional theory. Excited state properties, on the other hand, were relatively unexplored in ab initio calculations until a decade ago. The most suitable approach up to now for studying excited-state properties of extended systems is the Green function method. To calculate the Green function one requires the self-energy operator which is non-local and energy dependent. In this article we describe the GW approximation which has turned out to be a fruitful approximation to the self-energy. The Green function theory, numerical methods for carrying out the self-energy calculations, simplified schemes, and applications to various systems are described. Self-consistency issue and new developments beyond the GW approximation are also discussed as well as the success and shortcomings of the GW approximation.

cond-mat.str-el↗

Effects of nonstoichiometry in A3C60 (A= K, Rb)

We perform self-consistent Hartree calculations for a model of A_{3-x}C_{60} (A= K, Rb) to study the effects of the presence of vacancies. We find that the strong vacancy potential is very efficiently screened and that the density of states is only weakly influenced by the presence of vacancies.

cond-mat.mtrl-sci↗

Discrete Hubbard-Stratonovich transformations for systems with orbital degeneracy

A discrete Hubbard-Stratonovich transformation is presented for systems with an orbital degeneracy $N$ and a Hubbard Coulomb interaction without multiplet effects. An exact transformation is obtained by introducing an external field which takes $N+1$ values. Alternative approximate transformations are presented, where the field takes fewer values, for instance two values corresponding to an Ising spin.

cond-mat.str-el↗

Hubbard model with orbital degeneracy and integer or noninteger filling

The photoemission spectrum and the specific heat are studied in the Hubbard model of small clusters including orbital degeneracy. We focus on the degeneracy and valence dependence in the limit of a large Coulomb interaction. For integer valence, it is found that the degeneracy increases the width of the photoemission spectrum and it reduces the contribution from the charge degrees of freedom to the specific heat. A deviation from integer valence reduces the width of the photoemission spectrum.

cond-mat.str-el↗

Electron self-energy in A3C60 (A=K, Rb): Effects of t1u plasmon in GW approximation

The electron self-energy of the t1u states in A3C60 (A=K, Rb) is calculated using the so-called GW approximation. The calculation is performed within a model which considers the t1u charge carrier plasmon at 0.5 eV and takes into account scattering of the electrons within the t1u band. A moderate reduction (35 %) of the t1u band width is obtained.

cond-mat.str-el↗

Pauli susceptibility of A3C60 (A=K, Rb)

The Pauli paramagnetic susceptibility of A3C60 (A= K, Rb) compounds is calculated. A lattice quantum Monte Carlo method is applied to a multi-band Hubbard model, including the on-site Coulomb interaction U. It is found that the many-body enhancement of the susceptibility is of the order of a factor of three. This reconciles estimates of the density of states from the susceptibility with other estimates. The enhancement is an example of a substantial many-body effect in the doped fullerenes.

cond-mat.str-el↗

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.

cond-mat.str-el↗

Quasiparticle bands and superconductivity in bilayer cuprates

We analyze the generic features of the energy spectrum for two coupled CuO$_2$ layers with a realistic extended Hubbard model. The quasiparticle bands exhibit flat regions near X(Y) points in the Brillouin zone with a large reduction of the bonding-antibonding splitting, and pinning of extended van-Hove singularity to the Fermi level, which is more efficient for a bi-layers than for a single layer. In contrast to the results with simpler models, the superconducting temperature for d$_{x^2-y^2}$ pairing is not lowered by the bi-layer hopping.

cond-mat↗