Approximative treatment of 5f-systems with partial localization due to intra-atomic correlations

Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper (PRB xxx, 2004), we suggested the interplay of intra-atomic correlations as described by Hund's rules and a weakly anisotropic hopping (hybridization) as a possible mechanism. The purpose of the present work is to provide a first step towards a microscopic description of partial localization in solids by analyzing how well various approximation schemes perform when applied to small clusters. It is found that many aspects of partial localization are described appropriately both by a variational wavefunction of Gutzwiller type and by a treatment which keeps only those interactions which are present in LDA+U calculations. In contrast, the energies and phase diagram calculated within the Hartree Fock approximation show little resemblence with the exact results. Enhancement of hopping anisotropy by Hund's rule correlations are found in all approximations.Comment: 9 pages, 9 figure

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

Quantum Resistive Transition in Type II Superconductors under Magnetic Field

It is shown that, within a Ginzburg-Landau (GL) formalism, the superconducting fluctuation is insulating at zero temperature even if the fluctuation dynamics is metallic (dissipative). Based on this fact, the low temperature behavior of the $H_{c2}$-line and the resistivity curves near a zero temperature transition are discussed. In particular, it is pointed out that the neglect of quantum fluctuations in data analysis of the dc resistivity may lead to an under-estimation of the $H_{c2}$ values near zero temperature.Comment: 7 page

Kondo Effect in a Metal with Correlated Conduction Electrons: Diagrammatic Approach

We study the low-temperature behavior of a magnetic impurity which is weakly coupled to correlated conduction electrons. To account for conduction electron interactions a diagrammatic approach in the frame of the 1/N expansion is developed. The method allows us to study various consequences of the conduction electron correlations for the ground state and the low-energy excitations. We analyse the characteristic energy scale in the limit of weak conduction electron interactions. Results are reported for static properties (impurity valence, charge susceptibility, magnetic susceptibility, and specific heat) in the low-temperature limit.Comment: 16 pages, 9 figure

Electronic structure of spinel-type LiV_2O_4

The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear augmented-plane-wave method. The results show that partially-filled V 3d bands are located about 1.9 eV above the O 2p bands and the V 3d bands are split into a lower partially-filled t_{2g} complex and an upper unoccupied e_{g} manifold. The fact that the conduction electrons originate solely from the t_{2g} bands suggests that the mechanism for the mass enhancement in this system is different from that in the 4f heavy Fermion systems, where these effects are attributed to the hybridization between the localized 4f levels and itinerant spd bands.Comment: 5 pages, revte

Conventional type-II superconductivity in locally non-centrosymmetric LaRh2_2As2_2 single crystals

We report on the observation of superconductivity in LaRh$_2$As$_2$, which is the analogue without $f$-electrons of the heavy-fermion system with two superconducting phases CeRh$_2$As$_2$. A zero-resistivity transition, a specific-heat jump and a drop in magnetic ac susceptibility consistently point to a superconducting transition at a transition temperature of $T_c = 0.28$\,K. The magnetic field-temperature superconducting phase diagrams determined from field-dependent ac-susceptibility measurements reveal small upper critical fields $\mu_{\mathrm{0}}H_{c2} \approx 12$\,mT for $H\parallel ab$ and $\mu_{\mathrm{0}}H_{c2} \approx 9$\,mT for $H\parallel c$. The observed $H_{c2}$ is larger than the estimated thermodynamic critical field $H_c$ derived from the heat-capacity data, suggesting that LaRh$_2$A$s_2$ is a type-II superconductor with Ginzburg-Landau parameters $\kappa^{ab}_{GL} \approx 1.9$ and $\kappa^{c}_{GL}\approx 2.7$. The microscopic Eliashberg theory indicates superconductivity to be in the weak-coupling regime with an electron-phonon coupling constant $\lambda_{e-ph} \approx 0.4$. Despite a similar $T_c$ and the same crystal structure as the Ce compound, LaRh$_2$As$_2$ displays conventional superconductivity, corroborating the substantial role of the 4$f$ electrons for the extraordinary superconducting state in CeRh$_2$As$_2$.Comment: 11 pages, 8 figure

The Nature of Heavy Quasiparticles in Magnetically Ordered Heavy Fermions

The optical conductivity of the heavy fermions UPd2Al3 and UPt3 has been measured in the frequency range from 10 GHz to 1.2 THz (0.04 meV to 5 meV) at temperatures 1 K < T < 300 K. In both compounds a well pronounced pseudogap of less than a meV develops in the optical response at low temperatures; we relate this to the antiferromagnetic ordering. From the energy dependence of the effective electronic mass and scattering rate we derive the energies essential for the heavy quasiparticle. We find that the enhancement of the mass mainly occurs below the energy which is related to magnetic correlations between the local magnetic moments and the itinerant electrons. This implies that the magnetic order in these compounds is the pre-requisite to the formation of the heavy quasiparticle and eventually of superconductivity.Comment: RevTeX, 4 pages, 3 figures, email: [email protected]

Orbital-based Scenario for Magnetic Structure of Neptunium Compounds

In order to understand a crucial role of orbital degree of freedom in the magnetic structure of recently synthesized neptunium compounds NpTGa_5 (T=Fe, Co, and Ni), we propose to discuss the magnetic phase of an effective two-orbital model, which has been constructed based on a j-j coupling scheme to explain the magnetic structure of uranium compounds UTGa_5. By analyzing the model with the use of numerical technique such as exact diagonalization, we obtain the phase diagram including several kinds of magnetic states. An orbital-based scenario is discussed to understand the change in the magnetic structure among C-, A-, and G-type antiferromagnetic phases, experimentally observed in NpFeGa_5, NpCoGa_5, and NpNiGa_5.Comment: 18 pages, 8 figures, to appear in New Journal of Physic

Probing the phase diagram of CeRu_2Ge_2 by thermopower at high pressure

The temperature dependence of the thermoelectric power, S(T), and the electrical resistivity of the magnetically ordered CeRu_2Ge_2 (T_N=8.55 K and T_C=7.40 K) were measured for pressures p < 16 GPa in the temperature range 1.2 K < T < 300 K. Long-range magnetic order is suppressed at a p_c of approximately 6.4 GPa. Pressure drives S(T) through a sequence of temperature dependences, ranging from a behaviour characteristic for magnetically ordered heavy fermion compounds to a typical behaviour of intermediate-valent systems. At intermediate pressures a large positive maximum develops above 10 K in S(T). Its origin is attributed to the Kondo effect and its position is assumed to reflect the Kondo temperature T_K. The pressure dependence of T_K is discussed in a revised and extended (T,p) phase diagram of CeRu_2Ge_2.Comment: 7 pages, 6 figure