Electronic Structure and Heavy Fermion Behavior in LiV_2O_4

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that the electronic structure near the Fermi energy consists of a manifold of 12 bands derived from V $t_{2g}$ states, weakly hybridized with O p states. While the total width of this active manifold is approximately 2 eV, it may be roughly decomposed into two groups: high velocity bands and flatter bands, although these mix in density functional calculations. The flat bands, which are the more atomic-like lead to a high density of states and magnetic instability of local moment character. The value of the on-site exchange energy is sensitive to the exact exchange correlation parameterization used in the calculations, but is much larger than the interaction between neighboring spins, reflecting the weak coupling of the magnetic system with the high velocity bands. A scenario for the observed heavy fermion behavior is discussed in which conduction electrons in the dispersive bands are weakly scattered by local moments associated with strongly correlated electrons in the heavy bands.This is analogous to that in conventional Kondo type heavy fermions, but is unusual in that both the local moments and conduction electrons come from the same d-manifold.Comment: 6 Revtex pages, Postscript figs embedded. Revision: figure 4 replaced with a better version, showing the band character explicitel

Magnetism of PdNi alloys near the critical concentration for ferromagnetism

We report results of a muon spin rotation and relaxation ($\mu$SR) study of dilute Pd$_{1-x}$Ni$_x$ alloys, with emphasis on Ni concentrations $x =$ 0.0243 and 0.025. These are close to the critical value $x_\mathrm{cr}$ for the onset of ferromagnetic long-range order (LRO), which is a candidate for a quantum critical point. The 2.43 and 2.5 at.% Ni alloys exhibit similar $\mu$SR properties. Both samples are fully magnetic, with average muon local fields $\langle B^\mathrm{loc}\rangle =$ 2.0 and 3.8 mT and Curie temperatures $T_C =$ 1.0 and 2.03 K for 2.43 and 2.5 at.% Ni, respectively, at $T = 0$. The temperature dependence of $\langle B^\mathrm{loc}\rangle$ suggests ordering of Ni spin clusters rather than isolated spins. Just above $T_C$ a two-phase region is found with separate volume fractions of quasistatic short-range order (SRO) and paramagnetism. The SRO fraction decreases to zero with increasing temperature a few kelvin above $T_C$. This mixture of SRO and paramagnetism is consistent with the notion of an inhomogeneous alloy with Ni clustering. The measured values of $T_C$ extrapolate to $x_\mathrm{cr}$ = 0.0236 $\pm$ 0.0027. The dynamic muon spin relaxation in the vicinity of $T_C$ differs for the two samples: a relaxation-rate maximum at $T_C$ is observed for $x$ = 0.0243, reminiscent of critical slowing down, whereas for $x =$ 0.025 no dynamic relaxation is observed within the $\mu$SR time window. The data suggest a mean-field-like transition in this alloy.Comment: 15 pages, 15 figures, to be published in Phys. Rev.

Staggered Pairing Phenomenology for UPd_2Al_3 and UNi_2Al_3

We apply the staggered-pairing Ginzburg-Landau phenomenology to describe superconductivity in UPd_2Al_3 and UNi_2Al_3. The phenomenology was applied successfully to UPt_3 so it explains why these materials have qualitatively different superconducting phase diagrams although they have the same point-group symmetry. UPd_2Al_3 and UNi_2Al_3 have a two-component superconducting order parameter transforming as an H-point irreducible representation of the space group. Staggered superconductivity can induce charge-density waves characterized by new Bragg peaks suggesting experimental tests of the phenomenology.Comment: 4 pages, REVTeX, 2 Postscript figure

Surface critical behavior of bcc binary alloys

The surface critical behavior of bcc binary alloys undergoing a continuous B2-A2 order-disorder transition is investigated in the mean-field (MF) approximation. Our main aim is to provide clear evidence for the fact that surfaces which break the two-sublattice symmetry generically display the critical behavior of the NORMAL transition, whereas symmetry-preserving surfaces exhibit ORDINARY surface critical behavior. To this end we analyze the lattice MF equations for both types of surfaces in terms of nonlinear symplectic maps and derive a Ginzburg-Landau model for the symmetry-breaking (100) surface. The crucial feature of the continuum model is the emergence of an EFFECTIVE ORDERING (``staggered'') SURFACE FIELD, which depends on temperature and the other lattice model parameters, and which explains the appearance of NORMAL critical behavior for symmetry-breaking surfaces.Comment: 16 pages, REVTeX 3.0, 13 EPSF figures, submitted to Phys. Rev.

Formation of heavy quasiparticle state in two-band Hubbard model

A realization of heavy fermion state is investigated on the basis of two-band Hubbard model. By means of the slave-boson mean-field approximation, it is shown that for the intermediate electron density, n_e=1.5, the inter-band Coulomb repulsion U strongly emphasizes initially small difference between bands, and easily stabilizes integral valence in the lower band. As a result, a strong renormalization takes place in the lower band and the mixing strength between two bands. It gives rise to a sharp peak at the Fermi level in the quasiparticle density of states, as that obtained in the periodic Anderson model. In contrast to a simple insight that the Hund's-rule coupling J reduces the characteristic energy, it turns out to be almost irrelevant to the renormalization for J<U. The required conditions are suitable for LiV_2O_4, the first observed heavy fermion compound in transition metal oxide.Comment: 5 pages, 4 figures, to be published in Phys. Rev.

Spiral spin-liquid and the emergence of a vortex-like state in MnSc2_2S4_4

Spirals and helices are common motifs of long-range order in magnetic solids, and they may also be organized into more complex emergent structures such as magnetic skyrmions and vortices. A new type of spiral state, the spiral spin-liquid, in which spins fluctuate collectively as spirals, has recently been predicted to exist. Here, using neutron scattering techniques, we experimentally prove the existence of a spiral spin-liquid in MnSc$_2$S$_4$ by directly observing the 'spiral surface' - a continuous surface of spiral propagation vectors in reciprocal space. We elucidate the multi-step ordering behavior of the spiral spin-liquid, and discover a vortex-like triple-q phase on application of a magnetic field. Our results prove the effectiveness of the $J_1$-$J_2$ Hamiltonian on the diamond lattice as a model for the spiral spin-liquid state in MnSc$_2$S$_4$, and also demonstrate a new way to realize a magnetic vortex lattice.Comment: 10 pages, 11 figure

Orbital state and magnetic properties of LiV_2 O_4

LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a_{1g} and e_{g}^{pi} orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a_{1g} orbital, while the e_{g}^{pi} orbitals form relatively broad bands with 1/8 filling. 2The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p_{eff}=1.65 in agreement with the experimental results.Comment: 11 pages, 10 figures, 2 table

Small herbaria contribute unique biogeographic records to county, locality, and temporal scales

With digitization and data sharing initiatives underway over the last 15 years, an important need has been prioritizing specimens to digitize. Because duplicate specimens are shared among herbaria in exchange and gift programs, we investigated the extent to which unique biogeographic data are held in small herbaria vs. these data being redundant with those held by larger institutions. We evaluated the unique specimen contributions that small herbaria make to biogeographic understanding at county, locality, and temporal scales

Spin-fluctuations in the quarter-filled Hubbard ring : significances to LiV2_2O4_4

Using the quantum Monte Carlo method, we investigate the spin dynamics of itinerant electrons in the one-dimensional Hubbard system. Based on the model calculation, we have studied the spin-fluctuations in the quarter-filled metallic Hubbard ring, which is aimed at the vanadium ring or chain defined along corner-sharing tetrahedra of LiV$_2$O$_4$, and found the dramatic changes of magnetic responses and spin-fluctuation characteristics with the temperature. Such results can explain the central findings in the recent neutron scattering experiment for LiV$_2$O$_4$.Comment: 5 pages, 3 figure