Design definition study of a NASA/Navy lift/cruise fan technology V/STOL airplane: Risk assessment addendum to the final report

An assessment of risk, in terms of delivery delays, cost overrun, and performance achievement, associated with the V/STOL technology airplane is presented. The risk is discussed in terms of weight, structure, aerodynamics, propulsion, mechanical drive, and flight controls. The analysis ensures that risks associated with the design and development of the airplane will be eliminated in the course of the program and a useful technology airplane that meets the predicted cost, schedule, and performance can be produced

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.

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.

The asymmetric single-impurity Anderson model - the modified perturbation theory

We investigate the single-impurity Anderson model by means of the recently introduced modified perturbation theory. This approximation scheme yields reasonable results away from the symmetric case. The agreement with exactly known results for the symmetric case is checked, and results for the non-symmetric case are presented. With decreasing conduction band occupation, the breakdown of the screening of the local moment is observed. In the crossover regime between Kondo limit and mixed-valence regime, an enhanced zero-temperature susceptibility is found.Comment: 7 pages, 7 figures, to appear in Physica

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

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

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

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

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.

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