Systematics of properties of the electron gas in deep-etched quantum wires

An efficient method is developed for an iterative solution of the Poisson and Schro¿dinger equations, which allows systematic studies of the properties of the electron gas in linear deep-etched quantum wires. A much simpler two-dimensional (2D) approximation is developed that accurately reproduces the results of the 3D calculations. A 2D Thomas-Fermi approximation is then derived, and shown to give a good account of average properties. Further, we prove that an analytic form due to Shikin et al. is a good approximation to the electron density given by the self-consistent methods.

Model of single-electron decay from a strongly isolated quantum dot

Recent measurements of electron escape from a nonequilibrium charged quantum dot are interpreted within a two-dimensional (2D) separable model. The confining potential is derived from 3D self-consistent Poisson-Thomas-Fermi calculations. It is found that the sequence of decay lifetimes provides a sensitive test of the confining potential and its dependence on electron occupation

Deformed-jellium model for the fission of multiply charged metal clusters

A deformed-jellium model is used to calculate the fission barrier height of positive doubly charged sodium clusters within an extended Thomas-Fermi approximation. The fissioning cluster is continuously deformed from the parent configuration until it splits into two fragments. Although the shape of the fission barrier obviously depends on the parametrization of the fission path, we have found that remarkably, the maximum of the barrier corresponds to a configuration in which the emerging fragments are already formed and rather well apart. The implication of this finding in the calculation of critical numbers for fission is illustrated in the case of multiply charged Na clusters.

Self-consistent theory of current and voltage noise in multimode ballistic conductors

Electron transport in a self-consistent potential along a ballistic two-terminal conductor has been investigated. We have derived general formulas which describe the nonlinear current-voltage characteristics, differential conductance, and low-frequency current and voltage noise assuming an arbitrary distribution function and correlation properties of injected electrons. The analytical results have been obtained for a wide range of biases: from equilibrium to high values beyond the linear-response regime. The particular case of a three-dimensional Fermi-Dirac injection has been analyzed. We show that the Coulomb correlations are manifested in the negative excess voltage noise, i.e., the voltage fluctuations under high-field transport conditions can be less than in equilibrium.

First-principles study of the neutral molecular metal Ni(tmdt)2.

The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.

Nuclei beyond the drip line

In the Thomas-Fermi model, calculations are presented for nuclei beyond the nuclear drip line at zero temperature. These nuclei are in equilibrium by the presence of an external gas, as may be envisaged in the astrophysical scenario. We find that there is a limiting asymmetry beyond which these nuclei can no longer be made stable.

Isospin-rich nuclei in neutron star matter

Stability of nuclei beyond the drip lines in the presence of an enveloping gas of nucleons and electrons, as prevailing in the inner crust of a neutron star, is studied in the temperature-dependent Thomas-Fermi framework. A limiting asymmetry in the isospin space beyond which nuclei cannot exist emerges from the calculations. The ambient conditions such as temperature, baryon density, and neutrino concentration under which these exotic nuclear systems can be formed are studied in some detail.

Semiclassical evaluation of average nuclear one- and two-body matrix elements

Thomas-Fermi theory is developed to evaluate nuclear matrix elements averaged on the energy shell, on the basis of independent particle Hamiltonians. One- and two-body matrix elements are compared with the quantal results, and it is demonstrated that the semiclassical matrix elements, as function of energy, well pass through the average of the scattered quantum values. For the one-body matrix elements it is shown how the Thomas-Fermi approach can be projected on good parity and also on good angular momentum. For the two-body case, the pairing matrix elements are considered explicitly.

Density matrix functional theory that includes pairing correlations

The extension of density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the application of existing DFT plus pairing approaches to atoms, molecules, ultracooled and magnetically trapped atomic Fermi gases, and atomic nuclei where the number of particles is conserved exactly. The connection with Hartree-Fock-Bogoliubov (HFB) theory is discussed, and the method of quasilocal reduction of the nonlocal theory is also described. This quasilocal reduction allows equations of motion to be obtained which are much simpler for numerical solution than the equations corresponding to the nonlocal case. Our theory is applied to the study of some even Sn isotopes, and the results are compared with those obtained in the standard HFB theory and with the experimental ones.

Pionic branches in neutron matter and the problem of pion condensation

The pion spectrum for charged and neutral pions is investigated in pure neutron matter, by letting the pions interact with a neutron Fermi sea in a self-consistent scheme that renormalizes simultaneously the mesons, considered the source of the interaction, and the nucleons. The possibility of obtaining different kinds of pion condensates is investigated with the result that they cannot be reached even for values of the spin-spin correlation parameter, g', far below the range commonly accepted.

Development of p-type transparent semiconducting oxides for thin film transistor applications

Semiconductor physics has developed significantly in the field of re- search and industry in the past few decades due to it’s numerous practical applications. One of the relevant fields of current interest in material science is the fundamental aspects and applications of semi- conducting transparent thin films. Transparent conductors show the properties of transparency and conductivity simultaneously. As far as the band structure is concerned, the combination of the these two properties in the same material is contradictory. Generally a trans- parent material is an insulator having completely filled valence and empty conduction bands. Metallic conductivity come out when the Fermi level lies within a band with a large density of states to provide high carrier concentration. Effective transparent conductors must nec- essarily represent a compromise between a better transmission within the visible spectral range and a controlled but useful electrical con- ductivity [1–6]. Generally oxides like In2O3, SnO2, ZnO, CdO etc, show such a combination. These materials without any doping are insulators with optical band gap of about 3 eV. To become a trans- parent conductor, these materials must be degenerately doped to lift the Fermi level up into the conduction band. Degenerate doping pro- vides high mobility of extra carriers and low optical absorption. The increase in conductivity involves an increase in either carrier concen- tration or mobility. Increase in carrier concentration will enhance the absorption in the visible region while increase in mobility has no re- verse effect on optical properties. Therefore the focus of research for new transparent conducting oxide (TCO) materials is on developing materials with higher carrier mobilities.

Structural and electrical studies on tetrameric cobalt phthalocyanine and polyaniline composites

Polyaniline and oligomeric cobalt phthalocyanine are blended in different proportions by chemical methods. These blends are characterised by spectroscopic methods and dielectric measurements. Dielectric studies on the conducting polymer blends are carried out in the frequency range of 100 kHz to 5MHz from room temperature (300 K) to 373 K. Dielectric permittivity and dielectric loss of these blends are explained on the basis of interfacial polarisation. From the dielectric permittivity studies, ac conductivity of the samples were calculated and the results are correlated. In order to understand the exact conduction mechanism of the samples, dc electrical conductivity of the blends is carried out in the temperature range of 70–300 K. By applying Mott’s theory, it is found that the conducting polymer composites obey a 3D variable range hopping mechanism. The values of Mott’s temperature (T0), density of states at the Fermi energy (N(EF)), range of hopping (R) and hopping energy (W) for the composites are calculated and presented

Dielectric and Conductivity Studies on Cobalt Phthalocyanine Tetramers

Electrically conductive organic and metalloorganic polymers are of great interest and they have applications in electronic, optical, photonic, photoelectric, electrochemical, and dielectric devices. Tetrameric cobalt phthalocyanine was prepared by conventional chemical method. The dielectric permittivity of the tetrameric cobalt phthalocyanine sample was evaluated from the observed capacitance values in the frequency range 100 KHz to 5 MHz and in the temperature range of 300 to 383°K. It is found that the system obeys the Maxwell Wagner relaxation of space charge phenomenon. Further, from the permittivity studies AC conductivity was evaluated. The values of AC conductivity and DC conductivity were compared. Activation energy was calculated. To understand the conduction mechanism Mott’s variable range hopping model was applied to the system. The T 1/4 behavior of the DC conductivity along with the values of Mott’s Temperature (T0), density of states at the Fermi energy N (EF), and range of hopping R and hopping energy W indicate that the transport of charge carriers are by three-dimensional variable range hopping