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

Phase Diagram of Diluted Magnetic Semiconductor Quantum Wells

The phase diagram of diluted magnetic semiconductor quantum wells is investigated. The interaction between the carriers in the hole gas can lead to first order ferromagnetic transitions, which remain abrupt in applied fields. These transitions can be induced by magnetic fields or, in double-layer systems by electric fields. We make a number of precise experimental predictions for observing these first order phase transitions.Comment: 4 pages, 3 figures include

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

Energy gap in superconducting fullerides: optical and tunneling studies

Tunneling and optical transmission studies have been performed on superconducting samples of Rb3C60. At temperatures much below the superconducting transition temperature Tc the energy gap is 2 Delta=5.2 +- 0.2meV, corresponding to 2 Delta/kB Tc = 4.2. The low temperature density of states, and the temperature dependence of the optical conductivity resembles the BCS behavior, although there is an enhanced ``normal state" contribution. The results indicate that this fulleride material is an s-wave superconductor, but the superconductivity cannot be described in the weak coupling limit.Comment: RevTex file with four .EPS figures. Prints to four pages. Also available at http://buckminster.physics.sunysb.edu/papers/pubrece.htm

Study of a Nonlocal Density scheme for electronic--structure calculations

An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide and gallium arsenide. The lattice constants and gaps show a small improvement with respect to the LDA results. However, the corresponding corrections to the total energy of the isolated atoms are not large enough to yield a substantial improvement for the cohesive energy of solids, which remains hence overestimated as in the LDA.Comment: 4 postscript figure

Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the gradient corrections on the behavior of the pseudopotentials and discuss possible approaches for constructing pseudopotentials self-consistently in the context of gradient corrected functionals. The calculated equilibrium properties of solids using the GGA functionals are compared to the ones obtained through the local density approximation (LDA) and to experimental data. A significant improvement over the LDA results is achieved with the use of the GGA functionals for cohesive energies. For the lattice constant, the same accuracy as in LDA can be obtained when the nonlinear coupling between core and valence electrons introduced by the exchange correlation functionals is properly taken into account. However, GGA functionals give bulk moduli that are too small compared to experiment.Comment: 15 pages, latex, no figure

Electron-phonon interaction in C70

The matrix elements of the deformation potential of C$_{70}$ are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground state electronic density of the system in terms of $sp^{2+x}$ hybridized orbitals. The value of the calculated dimensionless total electron-phonon coupling constant is $\lambda\approx0.1$, an order of magnitude smaller than in C$_{60}$, consistent with the lack of a superconducting phase transition in C$_{70}$A$_3$ fullerite, and in overall agreement with measurements of the broadening of Raman peaks in C$_{70}$K$_4$. We also calculate the photoemission cross section of C$_{70}^-$, which is found to display less structure than that associated with C$_{60}^-$, in overall agreement with the experimental findings.Comment: To be published in Phys. Rev.

A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.Comment: 18 pages, 14 figure

First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures ($T_{\rm C}$) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; $T_{\rm C}$ for Fe and Co are overestimated by a factor of 1.8, while $T_{\rm C}$ in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 $\mu_{\rm B}$ (Fe), 3.0 $\mu_{\rm B}$ (Co), and 1.6 $\mu_{\rm B}$ (Ni), being in agreement with the experimental ones. Overestimate of $T_{\rm C}$ in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.Comment: 10 pages, 13 figure