Field dependent mass enhancement in Pr_{1-x}La_xOs_4Sb_12 from aspherical Coulomb scattering

The scattering of conduction electrons by crystalline electric field (CEF) excitations may enhance their effective quasiparticle mass similar to scattering from phonons. A wellknown example is Pr metal where the isotropic exchange scattering from inelastic singlet-singlet excitations causes the mass enhancement. An analogous mechanism may be at work in the skutterudite compounds Pr_{1-x}La_xOs_4Sb_12 where close to x=1 the compound develops heavy quasiparticles with a large linear specific heat coefficient. There the low lying CEF states are singlet ground state and a triplet at 8 K. Due to the tetrahedral CEF the main scattering mechanism must be the aspherical Coulomb scattering. We derive the expression for mass enhancement in this model including also the case of dispersive excitations. We show that for small to moderate dispersion there is a strongly field dependent mass enhancement due to the field induced triplet splitting. It is suggested that this effect may be seen in Pr_{1-x}La_xOs_4Sb_12 with suitably large x when the dispersion is small.Comment: 12 pages, 5 figure

Electronic Structure of LuRh2Si2: "Small" Fermi Surface Reference to YbRh2Si2

We present band structure calculations and quantum oscillation measurements on LuRh2Si2, which is an ideal reference to the intensively studied quantum critical heavy-fermion system YbRh2Si2. Our band structure calculations show a strong sensitivity of the Fermi surface on the position of the silicon atoms zSi within the unit cell. Single crystal structure refinement and comparison of predicted and observed quantum oscillation frequencies and masses yield zSi = 0.379c in good agreement with numerical lattice relaxation. This value of zSi is suggested for future band structure calculations on LuRh2Si2 and YbRh2Si2. LuRh2Si2 with a full f electron shell represents the "small" Fermi surface configuration of YbRh2Si2. Our experimentally and ab initio derived quantum oscillation frequencies of LuRh2Si2 show strong differences with earlier measurements on YbRh2Si2. Consequently, our results confirm the contribution of the f electrons to the Fermi surface of YbRh2Si2 at high magnetic fields. Yet the limited agreement with refined fully itinerant local density approximation calculations highlights the need for more elaborated models to describe the Fermi surface of YbRh2Si2.Comment: 12 pages 10 figure

Transport Spectroscopy of the Field Induced Cascade of Lifshitz Transitions in YbRh2Si2

A series of strong anomalies in the thermoelectric power is observed in the heavy fermion compound YbRh$_2$Si$_2$ under the effect of magnetic field varying in the range from 9.5~T to 13~T. We identify these features with a sequence of topological transformations of the sophisticated Fermi surface of this compound, namely a cascade of Lifshitz topological transitions. In order to undoubtedly attribute these anomalies to the specific topological changes of the Fermi surface, we employ the renormalized band method. Basing on its results we suggest a simplified model consisting of the large peripheral Fermi surface sheet and the number of continuously appearing (disappearing) small "voids" or "necks". We account for the multiple electron scattering processes between various components of the Fermi surface, calculate the corresponding scattering times, and, finally, find the magnetic field dependence of the Seebeck coefficient. The obtained analytical expression reproduces reasonably the observed positions of the maxima and minima as well as the overall line shapes and allows us to identify the character of corresponding topological transformations.Comment: 7 pages, 6 figure, to appear in J. Phys. Soc. Jp

Multiple-charge transfer and trapping in DNA dimers

We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated hopping and the bond-bond interaction, which were recently calculated by Starikov [E. B. Starikov, Phil. Mag. Lett. {\bf 83}, 699 (2003)] for different DNA dimers. The electronic degrees of freedom are coupled to an ohmic or a super-ohmic bath serving as dissipative environment. We employ the numerical renormalization group method in the nuclear tunneling regime and compare the results to Marcus theory for the thermal activation regime. For realistic parameters, the rate that at least one charge is transferred from the donor to the acceptor in the subspace of two excess electrons significantly exceeds the rate in the single charge sector. Moreover, the dynamics is strongly influenced by the Coulomb matrix elements. We find sequential and pair transfer as well as a regime where both charges remain self-trapped. The transfer rate reaches its maximum when the difference of the on-site and inter-site Coulomb matrix element is equal to the reorganization energy which is the case in a GC-GC dimer. Charge transfer is completely suppressed for two excess electrons in AT-AT in an ohmic bath and replaced by damped coherent electron-pair oscillations in a super-ohmic bath. A finite bond-bond interaction $W$ alters the transfer rate: it increases as function of $W$ when the effective Coulomb repulsion exceeds the reorganization energy (inverted regime) and decreases for smaller Coulomb repulsion

Polar magneto-optical Kerr effect for low-symmetric ferromagnets

The polar magneto-optical Kerr effect (MOKE) for low-symmetric ferromagnetic crystals is investigated theoretically based on first-principle calculations of optical conductivities and a transfer matrix approach for the electrodynamics part of the problem. Exact average magneto-optical properties of polycrystals are described, taking into account realistic models for the distribution of domain orientations. It is shown that for low-symmetric ferromagnetic single crystals the MOKE is determined by an interplay of crystallographic birefringence and magnetic effects. Calculations for single and bi-crystal of hcp 11-20 Co and for a polycrystal of CrO_2 are performed, with results being in good agreement with experimental data.Comment: 14 pages, 7 figures, accepted for publication in Phys. Rev.

Hall effect measurements on YbRh2Si2 and relatives in the light of electronic structure calculations

We report experimental and theoretical investigations of the Hall effect in YbRh2Si2 and its reference compounds LuRh2Si2 and YbIr2Si2. Based on band-structure calculations we identify two bands dominating the Hall coefficient in all these compounds. For the case of LuRh2Si2 - the non-magnetic reference compound of YbRh2Si2 - the temperature dependence of the Hall coefficient is described quantitatively to arise from two hole-like bands. For YbIr2Si2 and YbRh2Si2, renormalized band calculations yield two bands of opposite character. In YbRh2Si2 these two bands almost compensate each other. We present strong indications that the sample dependences of the low-temperature Hall coefficient observed for YbRh2Si2 arise from slight variations of the relative scattering rates of the two bands. Minute changes of the composition appear to be the origin.Comment: 12 pages, 8 figure

Semiclassical action based on dynamical mean-field theory describing electrons interacting with local lattice fluctuations

We extend a recently introduced semiclassical approach to calculating the influence of local lattice fluctuations on electronic properties of metals and metallic molecular crystals. The effective action of electrons in degenerate orbital states coupling to Jahn-Teller distortions is derived, employing dynamical mean-field theory and adiabatic expansions. We improve on previous numerical treatments of the semiclassical action and present for the simplifying Holstein model results for the finite temperature optical conductivity at electron-phonon coupling strengths from weak to strong. Significant transfer of spectral weight from high to low frequencies is obtained on isotope substitution in the Fermi-liquid to polaron crossover regime.Comment: 10 pages, 7 figure