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$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, 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