Electronic Structure and Magnetic Exchange Coupling in Ferromagnetic Full Heusler Alloys

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within the Green function technique.Comment: 9 figures, 6 table

The spin angular gradient approximation in the density functional theory

A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation. The proposed technique does not contain any approximations for the form of potential and can be used in modern full potential band structure methods. The obtained results indicate that the direct 'potential' exchange in 3d magnets is rather small compared to the indirect 'kinetic' exchange, thus justifies the dynamical aspect of the local density approximation in 3d metals

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

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

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

Nonperturbative approach to the Hubbard model in C60 cluster

We propose a computational scheme for the Hubbard model in the C60 cluster in which the interaction with the Fermi sea of charges added to the neutral molecule is switched on sequentially. This is applied to the calculation of the balance of charging energies, within a low-energy truncation of the space of states which produces moderate errors for an intermediate range of the interaction strength.Comment: 5 pages, Revtex, 2 figure

Sensitivity of the Mott Transition to Non-cubic Splitting of the Orbital Degeneracy: Application to NH3 K3C60

Within dynamical mean-field theory, we study the metal-insulator transition of a twofold orbitally degenerate Hubbard model as a function of a splitting \Delta of the degeneracy. The phase diagram in the U-\Delta plane exhibits two-band and one-band metals, as well as the Mott insulator. The correlated two-band metal is easily driven to the insulator state by a strikingly weak splitting \Delta << W of the order of the Kondo-peak width zW, where z << 1 is the metal quasiparticle weight. The possible relevance of this result to the insulator-metal transition in the orthorhombic expanded fulleride NH3 K3C60 is discussed.Comment: revtex, 15 pages including 6 ps figures. Submitted to Phys. Rev.

Theory of Superconducting TcT_{c} of doped fullerenes

We develop the nonadiabatic polaron theory of superconductivity of $M_{x}C_{60}$ taking into account the polaron band narrowing and realistic electron-phonon and Coulomb interactions. We argue that the crossover from the BCS weak-coupling superconductivity to the strong-coupling polaronic and bipolaronic superconductivity occurs at the BCS coupling constant $\lambda\sim 1$ independent of the adiabatic ratio, and there is nothing ``beyond'' Migdal's theorem except small polarons for any realistic electron-phonon interaction. By the use of the polaronic-type function and the ``exact'' diagonalization in the truncated Hilbert space of vibrons (``phonons'') we calculate the ground state energy and the electron spectral density of the $C_{60}^{-}$ molecule. This allows us to describe the photoemission spectrum of $C_{60}^{-}$ in a wide energy region and determine the electron-phonon interaction. The strongest coupling is found with the high-frequency pinch $A_{g2}$ mode and with the Frenkel exciton. We clarify the crucial role of high-frequency bosonic excitations in doped fullerenes which reduce the bare bandwidth and the Coulomb repulsion allowing the intermediate and low-frequency phonons to couple two small polarons in a Cooper pair. The Eliashberg-type equations are solved for low-frequency phonons. The value of the superconducting $T_{c}$, its pressure dependence and the isotope effect are found to be in a remarkable agreement with the available experimental data.Comment: 20 pages, Latex, 4 figures available upon reques