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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Quantum limit studies in single crystal and pyrolytic graphite

The occupied regions of momentum space in graphite are confined to elongated volumes near the hexagonal Brillouin zone edges. The elongation is along the hexagonal axis (c-axis), so that cross sectional areas perpendicular to that axis are very small. When magnetic fields are applied parallel to the c-axis, only the n = 0 Landau levels remain below the Fermi energy for fields above 7 tesla. The energy bands in graphite can be described by a set of seven parameters (including the Fermi energy as a parameter). In a quantizing magnetic field the Landau levels are described by a secular equation determined by diagonalizing the Hamiltonian. A major feature for the levels along the Brillouin zone edge is that the n = 0 Landau level for electrons is independent of magnetic field, while that for holes is field-dependent.

Woollam, J. A.↗
NASA NTRS1974

Quantum limit studies in single-crystal and pyrolytic graphite

The occupied regions of momentum space in graphite are confined to very elongated volumes near the hexagonal Brillouin zone edges. The elongation is along the hexagonal axis (c axis) so that cross-sectional areas perpendicular to that axis are very small. Hence, when magnetic fields are applied parallel to the c axis only the n = 0 Landau levels remain below the Fermi energy for fields above 7 T (Woollam, 1971). The energy bands in graphite can be described by a set of seven parameters (McClure, 1971) (including the Fermi energy as a parameter). In a quantizing magnetic field the Landau levels are described by a secular equation determined by diagonalizing the Hamiltonian (McClure, 1960). A major unusual feature for the levels along the Brillouin zone edge is that the n = 0 Landau level for electrons is independent of magnetic field, while that for holes is field dependent.

Woollam, J. A.↗
NASA NTRS1966

Electronic spectrum of crystalline antimony.

Energy levels and interband oscillator strengths of antimony calculated in Brillouin zone by pseudopotential method, predicting polarization effects and spin-orbit splittings

BRILLOUIN ZONE↗
NASA NTRS1971

Minority carriers in graphite.

Quantum oscillations as a function of magnetic field in the Hall effect and thermoelectric power are studied in two samples of pressure-annealed pyrolytic graphite. Only the oscillations originating from minority-Fermi-surface carriers are discussed. Frequencies of the de Haas-van Alphen type are measured over a wide range of angles between the magnetic field and the c axis of the Brillouin zone. Results are given graphically and analyzed.

Woollam, J. A.↗
NASA NTRS1972

Role of phonons in the metal-insulator phase transition.

Review, for the transition series oxides, of the Mattis and Lander model, which is one of electrons interacting with lattice vibrations (electron and phonon interaction). The model displays superconducting, insulating, and metallic phases. Its basic properties evolve from a finite crystallographic distortion associated with a dominant phonon mode and the splitting of the Brillouin zone into two subzones, a property of simple cubic and body centered cubic lattices. The order of the metal-insulator phase transition is examined. The basic model has a second-order phase transition and the effects of additional mechanisms on the model are calculated. The way in which these mechanisms affect the magnetically ordered transition series oxides as described by the Hubbard model is discussed.

Langer, W. D.↗
NASA NTRS1973

Photoemission from CsI - Calculation.

Calculations of optical and photoemission spectra for CsI based on first-order allowed transitions between Bloch-wave states are discussed. The calculations, utilizing energy-band data for CsI published by Onodera (1968), were performed by computer sampling of regions in the Brillouin zone. The photoelectric spectra of CsI, calculated on the basis of an interpolated band scheme, display features which are in general agreement with the experimentally determined photoelectric energy distribution curves.

Distefano, T. H.↗
NASA NTRS1975

A combined representation method for use in band structure calculations. 1: Method

A representation was described whose basis levels combine the important physical aspects of a finite set of plane waves with those of a set of Bloch tight-binding levels. The chosen combination has a particularly simple dependence on the wave vector within the Brillouin Zone, and its use in reducing the standard one-electron band structure problem to the usual secular equation has the advantage that the lattice sums involved in the calculation of the matrix elements are actually independent of the wave vector. For systems with complicated crystal structures, for which the Korringa-Kohn-Rostoker (KKR), Augmented-Plane Wave (APW) and Orthogonalized-Plane Wave (OPW) methods are difficult to apply, the present method leads to results with satisfactory accuracy and convergence.

Friedli, C.↗
NASA NTRS1981

Harmonic and Anharmonic Properties of Diamond Structure Crystals with Application to the Calculation of the Thermal Expansion of Silicon

Silicon has interesting harmonic and anharmonic properties such as the low lying transverse acoustic modes at the X and L points of the Brillouin zone, negative Gruneisen parameters, negative thermal expansion and anomalous acoustic attenuation. In an attempt to understand these properties, a lattice dynamical model employing long range, nonlocal, dipole-dipole interactions was developed. Analytic expression for the Gruneisen parameters of several modes are presented. These expressions explain how the negative Gruneisen parameters arise. This model is applied to the calculation of the thermal expansion of silicon from 5K to 1700K. The thermoelastic contribution to the acoustic attenuation of silicon is computed from 1 to 300 K. Strong attenuation anomalies associated with negative thermal expansion are found in the vicinity of 17K and 125K.

Wanser, K. H.↗
NASA NTRS1985

Conducting a thermal conductivity survey

A physically transparent approximate theory of phonon decay rates is presented starting from a pair potential model of the interatomic forces in an insulator or semiconductor. The theory applies in the classical regime and relates the 3-phonon decay rate to the third derivative of the pair potential. Phonon dispersion relations do not need to be calculated, as sum rules relate all the needed quantities directly to the pair potential. The Brillouin zone averaged phonon lifetime turns out to involve a dimensionless measure of the anharmonicity multiplied by an effective density of states for 3-phonon decay. Results are given for rare gas and alkali halide crystals. For rare gases, the results are in good agreement with more elaborate perturbation calculations. Comparison to experimental data on phonon linewidths and thermal conductivity are made.

Allen, P. B.↗
NASA NTRS1986

Optical constants of GaAs-AlGaAs superlattices and multiple quantum wells

The optical properties of GaAs-Al sub x Ga sub 1-xAs superlattices are calculated as a function of the frequency and superlattice structure. The comutations are performed using a partition method which combines the vectors k.p method with the pseudopotential technique. The influence of the super-structure on the electronic properties of the systems is accounted for by appropriate quantization conditions. The anisotropy and structure dependence of the dielectric constant result mainly from the contribution of the gamma region while the contributions of the other regions of the Brillouin zone are rather insensitive to the superlattice structure. The superlattice index of refraction values are shown to attain maxima at the various quantized transition energies, where for certain structures, the difference between the refractive indices of the superlattices and its corresponding Al sub x Ga sub 1-xAs alloy can be as large as 2%. In general results are in good agreement with the experimental data.

Kahen, K. B.↗
NASA NTRS1986

Theoretical Study of the Transverse Dielectric Constant of Superlattices and Their Alloys

The optical properties of III to V binary and ternary compounds and GaAs-Al(x)Ga(1-x)As superlattices are determined by calculating the real and imaginary parts of the transverse dielectric constant. Emphasis is given to determining the influence of different material and superlattice parameters on the values of the index of refraction and absorption coefficient. In order to calculate the optical properties of a material, it is necessary to compute its electronic band structure. This was accomplished by introducing a partition band structure approach based on a combination of the vector k x vector p and nonlocal pseudopotential techniques. The advantages of this approach are that it is accurate, computationally fast, analytical, and flexible. These last two properties enable incorporation of additional effects into the model, such as disorder scattering, which occurs for alloy materials and excitons. Furthermore, the model is easily extended to more complex structures, for example multiple quantum wells and superlattices. The results for the transverse dielectric constant and absorption coefficient of bulk III to V compounds compare well with other one-electron band structure models and the calculations show that for small frequencies, the index of refraction is determined mainly by the contibution of the outer regions of the Brillouin zone.

Kahen, K. B.↗
NASA NTRS1985

General theory of the transverse dielectric constant of III-V semiconducting compounds

A general model of the transverse dielectric constant of III-V compounds is developed using a hybrid method which combines the kp method with a nonlocal pseudopotential calculation. In this method the Brillouin zone is partitioned into three regions by expanding the energy bands and matrix elements about the F, X, and L symmetry points. The real and imaginary parts of the dielectric constant are calculated as a sum of the individual contributions of each region. By using this partition method, it is possible to get good insight into the dependence of the dielectric constant on the shape of the band structure.

Kahen, K. B.↗
NASA NTRS1995

Unoccupied electronic resonances of Sc adsorbed on W(001) by k-resolved inverse photoemission

Scandium adsorbed on the (001) face of tungsten has been studied using Auger-electron spectroscopy, low-energy electron diffraction, k-resolved inverse photoelectron spectroscopy, work-function measurements, and relativistic-electronic-structure calculations. We find that the work function of W(001) does not decrease monotonically as a function of scandium adsorption but reaches a minimum value of Phi = 3.25 eV at 50% coverage. For a complete monolayer, an order 1 X 1 Sc overlayer is formed. Inverse photoemission in the isochromat mode was used to map the unoccupied energy levels of this overlayer along the bar-Gamma(bar-Mu) symmetry direction of the surface Brillouin zone. Local-density-functional calculations using the muffin-tin orbital method were performed for a 1 X 1 Sc overlayer on W and are compared with the experimental two-dimensional band structure.

Lamouri, A.↗