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

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.

Nonradiative Electronic Deexcitation Time Scales in Metal Clusters

The life-times due to Auger-electron emission for a hole on a deep electronic shell of neutral and charged sodium clusters are studied for different sizes. We consider spherical clusters and calculate the Auger-transition probabilities using the energy levels and wave functions calculated in the Local-Density-Approximation (LDA). We obtain that Auger emission processes are energetically not allowed for neutral and positively charged sodium clusters. In general, the Auger probabilities in small Na$_N^-$ clusters are remarkably different from the atomic ones and exhibit a rich size dependence. The Auger decay times of most of the cluster sizes studied are orders of magnitude larger than in atoms and might be comparable with typical fragmentation times.Comment: 11 pages, 4 figures. Accepted for publication in Phys. Rev.

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

Arbitrary Choice of Basic Variables in Density Functional Theory. II. Illustrative Applications

Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is chosen as a basic variable, we can obtain the single-particle equation which is equivalent to that of the LDA+U method. The theory also leads to the Hartree-Fock-Kohn-Sham equation by letting the exchange energy be a basic variable. Furthermore, if the quantity associated with the density of states near the Fermi level is chosen as a basic variable, the resulting single-particle equation includes the additional potential which could mainly modify the energy-band structures near the Fermi level.Comment: 27 page

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

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

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

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

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