Analytical approach to the quantum-phase transition in the one-dimensional spinless Holstein model

We study the one-dimensional Holstein model of spinless fermions interacting with dispersion-less phonons by using a recently developed projector-based renormalization method (PRM). At half-filling the system shows a metal-insulator transition to a Peierls distorted state at a critical electron-phonon coupling where both phases are described within the same theoretical framework. The transition is accompanied by a phonon softening at the Brillouin zone boundary and a gap in the electronic spectrum. For different filling, the phonon softening appears away from the Brillouin zone boundary and thus reflects a different type of broken symmetry state.Comment: 8 pages, 4 figures included; v2: completely revised and extended; v3: minor changes, final version, to be published in Eur. Phys. J.

Magnetic Ordering and Superconductivity in the RE2_2Ir3_3Ge5_5 (RE = Y, La-Tm, Lu) System

We find that the compounds for RE = Y, La-Dy, crystallize in the tetragonal Ibam (U$_2$Co$_3$Si$_5$ type) structure whereas the compounds for RE = Er-Lu, crystallize in a new orthorhombic structure with a space group Pmmn. Samples of Ho$_2$Ir$_3$Ge$_5$ were always found to be multiphase. The compounds for RE = Y to Dy which adopt the Ibam type structure show a metallic resistivity whereas the compounds with RE = Er, Tm and Lu show an anomalous behavior in the resistivity with a semiconducting increase in $\rho$ as we go down in temperature from 300K. Interestingly we had earlier found a positive temperature coefficient of resistivity for the Yb sample in the same temperature range. We will compare this behavior with similar observations in the compounds RE$_3$Ru$_4$Ge$_{13}$ and REBiPt. La$_2$Ir$_3$Ge$_5$ and Y$_2$Ir$_3$Ge$_5$ show bulk superconductivity below 1.8K and 2.5K respectively. Our results confirm that Ce$_2$Ir$_3$Ge$_5$ shows a Kondo lattice behavior and undergoes antiferromagnetic ordering below 8.5K. Most of the other compounds containing magnetic rare-earth elements undergo a single antiferromagnetic transition at low temperatures (T$\leq$12K) while Gd$_2$Ir$_3$Ge$_5$, Dy$_2$Ir$_3$Ge$_5$ and Nd$_2$Ir$_3$Ge$_5$ show multiple transitions. The T$_N$'s for most of the compounds roughly scale with the de Gennes factor. which suggests that the chief mechanism of interaction leading to the magnetic ordering of the magnetic moments may be the RKKY interaction.Comment: 25 pages, 16 figure

Electronic structure, magnetism and superconductivity of MgCNi3_{3}

The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the electron-phonon coupling constant is estimated to be about 0.7, which suggests that the material is a conventional type of superconductor where T$_C$ is not affected by magnetic interactions. However, the proximity of the Fermi energy to a large peak in the density of states in conjunction with the reported non-stoichiometry of the compound, has consequences for the stability of the results.Comment: 3 pages, 4 figure

Nesting properties and anomalous band effect in MgB2

First principle FLAPW band calculations of the new superconductor MgB2 were performed and the polarization function P12(Q) between the two p-bands mainly formed of boron pz-orbital was calculated. We found that P12(Q) is substantially enhanced around Q=(0,0,p/c), which supports the two-band mechanism of superconductivity for MgB2. P12(Q) peaks at Qz ~ 0.3(2p/c) and Qz \~ 0.5(2p/c). These two peaks are related to the nesting of these Fermi surfaces, but significantly deviates from the position expected from the simplest tight-binding bands for the p-bands. From the calculations for different lattice parameters, we have found significant dependences on the isotopic species of B and on the pressure effect of the polarization function in accordance with the respective changes of Tc in the above-mentioned framework.Comment: 15 pages, 7 graphs. to be published in J. Phys. Soc. Jpn. 70_, No.

Nonlinear effects in E⊗(b1+b2)\otimes(b_1+b_2) Jahn-Teller model: Variational approach with excited phonon states and mode correlations

Interplay of nonlinear and quantum effects in the ground state of the E$\otimes (b_1+b_2)$ Jahn-Teller model was investigated by the {\it variational approach and exact numerical simulations}. They result in the recognition of (i) importance of the admixture of {\it the first excited state of the displaced harmonic oscillator} of the symmetric phonon mode in the ground state of the system in the selftrapping-dominated regime; (ii) existence of {\it the region of localized $b_1$-undisplaced oscillator states} in the tunneling-dominated regime. The effect (i) occurs owing to significant decrease of the ground state energy on account of the overlapping contribution of the symmetric phonon mode between the states of the same parity. This contribution considerably improves variational results especially in the selftrapping-dominated regime. Close to the E$\otimes$e limit, the nonlinear effects of {\it two-mode correlations} turn to be effective due to the rotational symmetry of this case. In the tunneling-dominated regime the phonon wave functions behave like the strongly localized harmonic oscillator ground state and the effect (i) looses its significance.Comment: 28 pages,6 figure

A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient of this functional under the constraint that the orbitals be orthogonal and show that previously given expressions do not correctly incorporate this constraint. In our atomic calculations the SIC-LDA yields total energies, ionization energies and charge densities that are superior to results obtained with the Local Density Approximation (LDA). However, for molecules SIC-LDA gives bond lengths and reaction energies that are inferior to those obtained from LDA. The nonlocal BLYP functional, which we include as a representative GGA functional, outperforms both LDA and SIC-LDA for all ground state properties we considered.Comment: 14 pages, 5 figure

Climatic controls on the survival and loss of ancient types of barley on North Atlantic Islands

This study was partly funded by a Scottish Government Rural and Environment Science and Analytical Service award (PM, JW and TSG). The Scottish Northern Cairngorms reconstruction was finalised through the project NERC project ‘SCOT2K: Reconstructing 2000 years of Scottish climate from tree rings (NE/ K003097/1)’ while the new central and northwest Scottish data were developed as part of a NERC Iapetus PhD project.For ancient types of barley at sites in the Scottish Isles, Faroes, and Iceland, we calculated minimum temperature requirements for grain production (grain production threshold, GPT) as accumulated degree days over the cropping season. Site suitability for barley from AD 1200 to 2000 was investigated by comparing these thresholds with reconstructions of annual cropping season degree days (CSDD) using temperature and tree-ring data. In Iceland, between AD 1200 and 1500, reconstructed CSDD were more favorable in the southwest (Reykjavik), with fewer years below the GPT, than in the North, East and West, but there were two periods (1340–1389 and 1426–1475) with low average CSDD and several years below the GPT which possibly influenced the abandonment of barley cultivation around this time. Reconstructed CSDD for the Faroes (Tórshavn) had only one year below the GPT, but 15 periods of four or more consecutive years with low CSDD which would have challenged barley cultivation, especially in the thirteenth century. Reconstructed CSDD were highest for the Scottish Isles, allowing a more prominent role of barley in the farming system and economy. Nevertheless, years with poor harvests or famines were common and about half were associated with low CSDD, resulting in a significant temperature link but also demonstrating the important contribution of other factors. Despite frequent unfavorable years in both the Faroes and Scottish Isles, resilient production systems, well-adapted barley strains and socio-economic factors allowed barley cultivation to continue, and some ancient types to survive to the present day.Publisher PDFPeer reviewe

Nonadiabatic effects in a generalized Jahn-Teller lattice model: heavy and light polarons, pairing and metal-insulator transition

The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The potential shows a crossover from two nonequivalent broad minima to a single narrow minimum corresponding to the level positions in the ground state. Generalized variational approach implies prominent nonadiabatic effects:(i) In the limit of the symmetric E-e Jahn- Teller situation they cause transition between the regime of the predominantly one-level "heavy" polaron and a "light" polaron oscillating between the levels due to phonon assistance with almost vanishing polaron displacement. It implies enhancement of the electron transfer due to decrease of the "heavy" polaron mass (undressing) at the point of the transition. Pairing of "light" polarons due to exchange of virtual phonons occurs. Continuous transition to new energy ground state close to the transition from "heavy" polaron phase to "light" (bi)polaron phase occurs. In the "heavy" phase, there occurs anomalous (anharmonic) enhancements of quantum fluctuations of the phonon coordinate, momentum and their product as functions of the effective coupling. (ii) Dependence of the polaron mass on the optical phonon frequency appears.(iii) Rabi oscillations significantly enhance quantum shift of the insulator-metal transition line to higher values of the critical effective e-ph coupling supporting so the metallic phase. In the E-e JT case, insulator-metal transition coincide with the transition between the "heavy" and the "light" (bi)polaron phase at certain (strong) effective e-ph interaction.Comment: Paper in LaTex format (file jtseptx.tex) and 9 GIF-figures (ppic_1.gif,...ppic_9.gif

A complex storm system in Saturn’s north polar atmosphere in 2018

Producción CientíficaSaturn’s convective storms usually fall in two categories. One consists of mid-sized storms ∼2,000 km wide, appearing as irregular bright cloud systems that evolve rapidly, on scales of a few days. The other includes the Great White Spots, planetary-scale giant storms ten times larger than the mid-sized ones, which disturb a full latitude band, enduring several months, and have been observed only seven times since 1876. Here we report a new intermediate type, observed in 2018 in the north polar region. Four large storms with east–west lengths ∼4,000–8,000 km (the first one lasting longer than 200 days) formed sequentially in close latitudes, experiencing mutual encounters and leading to zonal disturbances affecting a full latitude band ∼8,000 km wide, during at least eight months. Dynamical simulations indicate that each storm required energies around ten times larger than mid-sized storms but ∼100 times smaller than those necessary for a Great White Spot. This event occurred at about the same latitude and season as the Great White Spot in 1960, in close correspondence with the cycle of approximately 60 years hypothesized for equatorial Great White Spots.Ministerio de Economía, Industria y Competitividad - Fondo Europeo de Desarrollo Regional (project AYA2015-65041-P)Gobierno Vasco (project IT-366-19

The possible explanation of electric-field-doped C60 phenomenology in the framework of Eliashberg theory

In a recent paper (J.H. Schon, Ch. Kloc, R.C. Haddon and B. Batlogg, Nature 408 (2000) 549) a large increase in the superconducting critical temperature was observed in C60 doped with holes by application of a high electric field. We demonstrate that the measured Tc versus doping curves can be explained by solving the (four) s-wave Eliashberg equations in the case of a finite, non-half-filled energy band. In order to reproduce the experimental data, we assume a Coulomb pseudopotential depending on the filling in a very simple and plausible way. Reasonable values of the physical parameters involved are obtained. The application of the same approach to new experimental data (J.H. Schon, Ch. Kloc and B. Batlogg, Science 293 (2001) 2432) on electric field-doped, lattice-expanded C60 single crystals (Tc=117 K in the hole-doped case) gives equally good results and sets a theoretical limit to the linear increase of Tc at the increase of the lattice spacing.Comment: latex2e, 6 pages, 7 figures, 1 table, revised versio