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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Electronic Structure and Properties of Deformed Carbon Nanotubes

A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

Yang, Liu↗
NASA NTRS1982

Theoretical studies of the electronic structure of small metal clusters

Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

Jordan, K. D.↗
NASA NTRS1978

On the electronic structure of the 2 1A1 state of methylene

The electronic structure of the 2 1A1 state of methylene is studied using multiconfiguration self-consistent-field and extended configuration interaction wavefunctions, as a prelude to a detailed investigation of the role of excited states in the chemistry of carbenes. Using selected one-electron properties as a guide, correlated wavefunctions obtained by different approaches are compared for the purpose of establishing qualitative differences between 1 1A1 and 2 1A1 states.

Bauschlicher, C. W., Jr.↗
NASA NTRS1995

Electron structures in the cusp/cleft region observed by DE 2 satellite

Narrow enhancements of electron precipitation, with energy and flux well above typical values, have been observed with Dynamics Explorer 2 (DE 2) in the cusp/cleft region. The electron flux in the energy range 0.2-1 keV was 2 orders of magnitude higher in these structures than in the magnetosheath and were seen in approximaetly 80% of DE 2 cusp crossings at ionospheric altitudes. Typically, there was more than one electron structure in each cusp crossing. The position of these structures showed a systematic variation: for poleward ion dispersion (energy decreases with increasing latitude), electron structures were seen more often on the equatorial boundary of the cusp, while for equatorward ion dispersion (energy decreases with decreasing latitude), electron structures were more often seen on the poleward boundary. This suggests that the electron structures are associated with newly reconnected field lines. The electron spectra suggest that field-aligned acceleration processes could produce the electron structures, first near the boundary of the cusp/cleft during the reconnection of field lines and then in the cusp/cleft during the motion of reconnected flux tubes through the polar ionosphere.

Escoubet, C. P.↗
NASA NTRS1988

Scanning tunneling microscopy characterization of the geometric and electronic structure of hydrogen-terminated silicon surfaces

Scanning tunneling microscopy (STM) methods are used to characterize hydrogen-terminated Si surfaces prepared by a novel method. The surface preparation method is used to expose the Si-SiO2 interface. STM images directly reveal the topographic structure of the Si-SiO2 interface. The dependence of interface topography on oxide preparation conditions observed by STM is compared to the results of conventional surface characterization methods. Also, the electronic structure of the hydrogen-terminated surface is studied by STM spectroscopy. The near-ideal electronic structure of this surface enables direct tunnel spectroscopy measurements of Schottky barrier phenomena. In addition, this method enables probing of semiconductor subsurface properties by STM.

Kaiser, W. J.↗
NASA NTRS1995

Electronic Structure of HgBa2CaCu2O(6+delta) Epitaxial films measured by x-ray Photoemission

The electronic structure and chemical states of HgBa2CaCu20(sub 6 + delta), epitaxial films have been studied with x-ray photelectron spectroscopy. Signals from the superconducting phase dominate all the core-level spectra, and a clear Fermi edge is observed in the valence-band region. The Ba, Ca, Cu, and O core levels are similar to those of Tl2Ba2CaCu208(+)O(sub 6 + delta), but distinct differences are observed in the valence bands which are consistent with differences in the calculated densities of states.

Vasquez, R. P.↗
NASA NTRS1981

Study of certain features of the electronic structure of the ternary alloys Ni2(Mn, Fe) and Ni3(Mn, Co)

The changes in electronic structure related to transport processes occurring during the alloying of he alloy Ni3Mn with iron and cobalt, and the ordering of the ternary alloys thus formed are presented. The Hall effect, the absolute thermal emf, the internal saturation induction, the Nernst-Ettingshausen constant, and the electrical resistivity were measured. Results show a decrease in the contribution of hole sections of the Fermi surface to the transport process occurs together with a considerable increase in the contribution of electron sections. In this case, the mobility of 3 dimensional holes decreases and the mobility of 4s electrons increases considerably.

Zhukova, V. M.↗
NASA NTRS1996

Electronic Structure of Tl2Ba2CuO(6+Delta) Epitaxial Films Measured by X-Ray Photoemission

The valence electronic structure and core levels of Tl2Ba2CuO(6 + delta) (Tl-2201) epitaxial films have been measured with X-ray photoelectron spectroscopy and are compared to those of Tl2Ba2CaCu2O(8 + delta) (Tl-2212). Changes in the Tl-2201 core-level binding energies with oxygen doping are consistent with a change in the chemical potential. Differences between the Tl-2201 and Tl-2212 measured densities of states are consistent with the calculated Cu 3d and Tl 6s partial densities of states.

Vasquez, R. P.↗
NASA NTRS1988

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1981

Effect of electronic structure of the diamond surface on the strength of the diamond-metal interface

A diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. The polished surface has no electronic states in the band gap, whereas the annealed surface has both occupied and unoccupied states in the and gap and exhibits some electrical conductivity. The effect of this transformation on the strength of the diamond metal interface was investigated by measuring the static friction force of an atomically clean meta sphere on a diamond flat in ultrahigh vacuum. It was found that low friction (weak bonding) is associated with the diamond surface devoid of gap states whereas high friction (strong bonding) is associated with the diamond surface with gap states. Exposure of the annealed surface to excited hydrogen also leads to weak bonding. The interfacial bond is discussed in terms of interaction of the metal conduction band electrons with the band gap states on the diamond surface. Effects of surface electrical conductivity on the interfacial bond are also be considered.

Pepper, S. V.↗
NASA NTRS1998

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Bates, Kevin R.↗
NASA NTRS1995

Electronic structure and the van Hove singularity scenario in high-T(sub c)H(g)Ba2CuO(4+delta) superconductors

The electronic structure and the hole concentrations in the high Tc superconductor HgBa2CuO(4+delta) (delta = O, 1) has been investigated by employing a first principles full potential self-consistent LMTO method with the local density functional theory. The scalar relativistic effects have been considered. The hole concentrations of the Cu-d and O-p(x,y) orbitals are seen to be larger for the HgBaCuO5 system than those of the HgBaCuO4 solid. However, the van Hove singularity (vHs) induced Cu-d and O-p peak which is seen to lie comparatively away and above the Fermi level in the delta = 1 system shifts towards the Fermi level in the delta = 0 system. Thus, the superconducting behavior appears to originate from the occurrence of the vHs peak at the Fermi level. The Fermi surface nesting area in the delta = 0 compound is seen to be larger than in the delta = 1 compound. The calculation reveals that the increase in pressure on the crystal enhances the hole concentrations but without showing any optimum value, On the other hand, the vHs peak approaches to-wards the Fermi level with pressure and crosses the Fermi surface near V/Vo approximately equals 0.625 (V and Vo are the crystal volumes at high and normal pressures, respectively). Our calculated value of the bulk modulus equal to 0.626 Mbar predicts the occurrence of this crossover at about 24 GPa which is in complete agreement with the experimental value. At this pressure the compound has maximum nesting area and self-doped behavior.

Agrawal, Bal K.↗
NASA NTRS1991

Electronic structure Fermi liquid theory of high Tc superconductors: Comparison of predictions with experiments

Predictions of local density functional (LDF) calculations of the electronic structure and transport properties of high T(sub c) superconductors are presented. As evidenced by the excellent agreement with both photoemission and positron annihilation experiments, a Fermi liquid nature of the 'normal' state of the high T(sub c) superconductors become clear for the metallic phase of these oxides. In addition, LDF predictions on the normal state transport properties are qualitatively in agreement with experiments on single crystals. It is emphasized that the signs of the Hall coefficients for the high T(sub c) superconductors are not consistent with the types of dopants (e.g., electron-doped or hole-doped) but are determined by the topology of the Fermi surfaces obtained from the LDF calculations.

Yu, Jaejun↗
NASA NTRS1989

Electronic structures of HgTe and CdTe surfaces and HgTe/CdTe interfaces

A Green's-function method has been used to study the surface and interface electronic structures of the II-VI compounds HgTe and CdTe. Localized surface and resonance states near the cation-terminated (100) surface of CdTe and the anion-terminated surface of HgTe have been found for the ideal surfaces. The energies and strengths of these surface states are altered by surface perturbations. The bulk states near the surface are drastically modified by the creation of the surface, but the band gaps remain unchanged. Numerical evaluation of the local densities of states at the Gamma and J points shows that, at the (100) interface of HgTe/CdTe, the previously observed surface states are no longer present. However, in the interface region, bulk states of one material penetrate some distance into the other material.

Schick, J. T.↗
NASA NTRS1996

Electronic Structure of La(sub 1-x)Ca(sub x)CoO(sub 3) (x = 0, 0.5)

X-ray photoemission measurements of the core levels and valence electronic structure of LaCoO(sub 3) and La(sub 0.5)Ca0.5CoO(sub 3) high quality epitaxial films are presented. Shifts of the core levels and main valence band features are consistent with a doping-induced change in the chemical potential.

epitaxial films Fermi level↗