619 research outputs found
Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations
We report first principles calculations, within density functional theory, of
copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging
from 0 to 0.11. The effect of intercalation on the energy bands and densities
of states of the host material is studied in order to better understand the
cause of the superconductivity that was recently observed in these structures.
We find that charge transfer from the copper atoms to the metal dichalcogenide
host layers causes a gradual reduction in the number of holes in the otherwise
semi-metallic pristine TiSe2, thus suppressing the charge density wave
transition at low temperatures, and a corresponding increase in the density of
states at the Fermi level. These effects are probably what drive the
superconducting transition in the intercalated systems.Comment: 8 pages, 6 figure
Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr
Density functional theory (DFT) calculations are carried out on ReOFeAs, Re =
Ce, Pr, the parent compounds of the high-T superconductors
ReOFFeAs, in order to determine the magnetic order of the ground
state. It is found that the magnetic moments on the Fe sites adopt a collinear
antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized
gradient approximation along with Coulomb onsite repulsion (GGA+U), we show
that the Re magnetic moments also adopt an antiferromagnetic order for which,
within the ReO layer, same spin Re sites lie along a zigzag line perpendicular
to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi
level, upon inclusion of onsite Coulomb interaction the 4f band splits and
moves away from the Fermi level, making ReOFeAs a Mott insulator.Comment: 5 pages, 4 figure
Acoustic reflection from temperature microstructure
This thesis develops a numerical technique to predict the acoustic reflection from an arbitrary sound speed microstructure in the ocean (or a temperature microstructure in the fresh water). This numerical technique is able to reproduce the theoretical formulas for calculating the reflection coefficients of two analytically defined transition layers.
The 50 kHz acoustic reflection coefficients from the temperature The 50 kHz acoustic reflection coefficients from the temperature microstructure measured in a fresh-water reservoir was predicted to be less than -90 dB and was found to be much weaker than the observed volume scattering which was due to the biological activities
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