238 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
Low frequency excitations of C60 chains inserted inside single-walled carbon nanotubes
The low frequency excitations of C60 chains inserted inside single-walled
carbon nanotubes (SWNTs) have been studied by inelastic neutron scattering
(INS) on a high quality sample of peapods. The comparison of the
neutron-derived generalized phonon density of states (GDOS) of the peapods
sample with that of a raw SWNTs allows the vibrational properties of the C60
chains encapsulated in the hollow core of the SWNTs to be probed. Lattice
dynamical models are used to calculate the GDOS of chains of monomers, dimers
and polymers inserted into SWNTs, which are compared to the experimental data.
The presence of strong interactions between C60 cages inside the nanotube is
clearly demonstrated by an excess of mode density in the frequency range around
10 meV. However, the presence of a quasi-elastic signal indicates that some of
the C60\'s undergo rotational motion. This suggests that peapods are made from
a mixture of C60 monomers and C60 n-mer (dimer, trimer ... polymer) structures
Raman Scattering Study of the Lattice Dynamics of Superconducting LiFeAs
We report an investigation of the lattice dynamical properties of LiFeAs
using inelastic light scattering. Five out of the six expected phonon modes are
observed. The temperature evolution of their frequencies and linewidths is in
good agreement with an anharmonic-decay model. We find no evidence for
substantial electron-phonon coupling, and no superconductivity-induced phonon
anomalies.Comment: 5 pages, 3 figures, 1 tabl
Modified group projectors: tight binding method
Modified group projector technique for induced representations is a powerful
tool for calculation and symmetry quantum numbers assignation of a tight
binding Hamiltonian energy bands of crystals. Namely, the induced type
structure of such a Hamiltonian enables efficient application of the procedure:
only the interior representations of the orbit stabilizers are to be
considered. Then the generalized Bloch eigen functions are obtained naturally
by the expansion to the whole state space. The method is applied to the
electronic pi-bands of the single wall carbon nanotubes: together with
dispersion relations, their complete symmetry assignation by the full symmetry
(line) groups and the corresponding symmetry-adapted eigen function are found.Comment: 10 pages 1 figur
Raman Scattering Study of Ba-doped C60 with t1g States
Raman spectra are reported for Ba doped fullerides, BaxC60(x=3,4,and 6). The
lowest frequency Hg modes split into five components for Ba4C60 and Ba6C60 even
at room temperature, allowing us a quantitative analysis based on the
electron-phonon couping theory. For the superconducting Ba4C60, the density of
states at the Fermi energy was derived as 7 eV-1, while the total value of
electron-phonon coupling \lambda was found to be 1.0, which is comparable to
that of K3C60. The tangential Ag(2) mode, which is known as a sensitive probe
for the degree of charge transfer on C60 molecule, shows a remarkable shift
depending on the Ba concentration, being roughly consistent with the full
charge transfer from Ba to C60. An effect of hybridization between Ba and C60
\pi orbitals is also discussed.Comment: 15 pages, 6 figures submitted to Phys. Rev. B (December 1,1998
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