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Results for “relativistic density functional theory”

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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5 records
All sourcesNASA NTRSDOE OSTI
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 NTRS1999

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

Dyall, Kenneth G.↗
NASA NTRS1999

Accurate In Bond Energies

InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)3 must be wrong.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1994

X-ray and gamma-ray emission of Sagittarius A* as a wind-accreting black hole

If, as many believe, Sgr A* is a massive black hole at the Galactic center, one should expect it to be a source of X-ray and gamma-ray activity, behaving basically as a scaled-down active galactic nucleus. An unavoidable source of accretion is the wind from IRS 16, a nearby group of hot, massive stars. Since the density and velocity of the accreting matter are known from observations, the accretion rate is basically a function of the putative black hole mass, M(sub h), only; this value represents a reliable lower limit to a real rate, given the other possible sources of accreting matter. Based on this and on the theories about shock acceleration in active galactic nuclei, we have estimated the expected production of relativistic particles and their hard radiation. These values turn out to be a function of M(sub h) as well. Comparing our results with available X-ray and gamma-ray observations which show Sgr A* to have a relatively low activity level, we conclude tentatively that the putative black hole in the Galactic center cannot have a mass greater than approximately 6 x 10(exp 3) solar mass. This conclusion is consistent with the upper limits to the black hole mass found by different methods earlier, although much more work is needed to make calculations of shock acceleration around black holes more reliable.

Mastichiadis, A.↗
NASA NTRS1999

A Plasma Instability Theory of Gamma-Ray Burst Emission

A plasma instability theory is presented for the prompt radiation from gamma-ray bursts. In the theory, a highly relativistic shell interacts with the interstellar medium through the filamentation and the two-stream instabilities to convert bulk kinetic energy into electron thermal energy and magnetic field energy. The processes are not efficient enough to satisfy the Rankine-Hugoniot conditions, so a shock cannot form through this mechanism. Instead, the interstellar medium passes through the shell, with the electrons radiating during this passage. Gamma-rays are produced by synchrotron self-Compton emission. Prompt optical emission is also produced through this mechanism, while prompt radio emission is produced through synchrotron emission. The model timescales are consistent with the shortest burst timescales. To emit gamma-rays, the shell's bulk Lorentz factor must be $\simg 10(exp 3)$. For the radiative processes to be efficient, the interstellar medium density must satisfy a lower limit that is a function of the bulk Lorentz factor. Because the limits operate as selection effects, bursts that violate them constitute new classes. In particular, a class of optical and ultraviolet bursts with no gamma-ray emission should exist. The lower limit on the density of the interstellar medium is consistent with the requirements of the Compton attenuation theory, providing an explanation for why all burst spectra appear to be attenuated. Several tests of the theory are discussed, as are the next theoretical investigations that should be conducted.

Brainerd, Jerome J.↗