Electronic properties of metal induced gap states at insulator/metal interfaces -- dependence on the alkali halide and the possibility of excitonic mechanism of superconductivity

Motivated from the experimental observation of metal induced gap states (MIGS) at insulator/metal interfaces by Kiguchi {\it et al.} [Phys. Rev. Lett. {\bf 90}, 196803 (2003)], we have theoretically investigated the electronic properties of MIGS at interfaces between various alkali halides and a metal represented by a jellium with the first-principles density functional method. We have found that, on top of the usual evanescent state, MIGS generally have a long tail on halogen sites with a $p_z$-like character, whose penetration depth ($\lambda$) is as large as half the lattice constant of bulk alkali halides. This implies that $\lambda$, while little dependent on the carrier density in the jellium, is dominated by the lattice constant (hence by energy gap) of the alkali halide, where $\lambda_{\rm LiF} < \lambda_{\rm LiCl} < \lambda_{\rm LiI}$. We also propose a possibility of the MIGS working favorably for the exciton-mediated superconductivity.Comment: 7 pages, 9 figure

THE TIGHT-BINDING APPROACH TO THE DIELECTRIC RESPONSE IN THE MULTIBAND SYSTEMS

Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with respect to the usual plane-wave decomposition are pointed out. The analysis becomes particularly transparent in the long wavelength limit, after performing the multipole expansion of bare Coulomb matrix elements. For illustration, the collective modes and the macroscopic dielectric function for a general cubic lattice are derived. It is shown that the dielectric instability in conducting narrow band systems proceeds by a common softening of one transverse and one longitudinal mode. Furthermore, the self-polarization corrections which appear in the macroscopic dielectric function for finite band systems, are identified as a combined effect of intra-atomic exchange interactions between electrons sitting in different orbitals and a finite inter-atomic tunneling.Comment: 20 pages, LaTeX, no figure

Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles

Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu{3}Ti{4}O{12}. Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical phonon frequencies and mode effective charges. The computed phonon frequencies of CdCu{3}Ti{4}O{12} are found to be in excellent agreement with experiment, and the computed lattice contribution to the intrinsic static dielectric constant (~60) also agrees exceptionally well with a recent optical absorption experiment. These results provide further support for a picture in which the lattice dielectric response is essentially conventional, suggesting an extrinsic origin for the anomalous low-frequency dielectric response recently observed in both materials.Comment: 5 pages; uses REVTEX macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/lh_cdct/index.htm

Theoretical Study of One-dimensional Chains of Metal Atoms in Nanotubes

Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the conductivity of these tubes is through carriers located at the inner part of the tube. In contrast, for small radius carbon nanotubes, there are two types of interactions: charge-transfer (dominant for alkali atoms) leading to strong ionic cohesion, and hybridization (for multivalent metal atoms) resulting in a smaller cohesion. For Al-atomic chains in carbon tubes, we show that both effects contribute. New electronic properties related to these confined atomic chains of metal are analyzed.Comment: 12 pages + 3 figure