Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li(1+x)Ti(2)O(4): Density functional theory study

Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li(1+x)Ti(2)O(4) (0 <= x <= 0.375) are systematically studied by means of periodic density functional theory calculations for different compositions and arrangements. An analysis of the site preference for intercalation processes is carried out, while energy barriers for the diffusion paths have been computed in detail. Our results indicate that the Li insertion is thermodynamically favorable at octahedral sites 16c in the studied composition range, and Li migration from tetrahedral sites 8a to octahedral sites 16c stabilizes the structure and becomes favorable for compositions x >= 0.25. Diffusion paths from less stable arrangements involving Li migrations between tetrahedral and octahedral sites exhibit the lowest energy barrier since the corresponding trajectories and energy profiles take place across a triangle made by three neighboring oxygen anions without structural modification. Theoretical and experimental diffusion coefficients are in reasonable agreement.

Theory of electrical characteristics for metal-oxide-insulator Schottky barrier and metal-insulator-metal structures

The metal-insulator or metal-amorphous semiconductor blocking contact is still not well understood. Here, the intimate metal-insulator and metal-oxide-insulator contact are discussed. Further, the steady-state characteristics of metal-oxide-insulator-metal structures are also discussed. Oxide is an insulator with wider energy band gap (about 50 Å thick). A uniform energetic distribution of impurities is considered in addition to impurities at a single energy level inside the surface charge region at the oxide-insulator interface. Analytical expressions are presented for electrical potential, field, thickness of the depletion region, capacitance, and charge accumulated in the surface charge region. The electrical characteristics are compared with reference to relative densities of two types of impurities. ln I is proportional to the square root of applied potential if energetically distributed impurities are relatively important. However, distribution of the electrical potential is quite complicated. In general energetically distributed impurities can considerably change the electrical characteristics of these structures.

New phenomenon of nonlinear Regge trajectory and quantum dual string theory

The relation between the spin and the mass of an infinite number of particles in a q-deformed dual string theory is studied. For the deformation parameter q a root of unity, in addition to the relation of such values of q with the rational conformal field theory, the Fock space of each oscillator mode in the Fubini-Veneziano operator formulation becomes truncated. Thus, based on general physical grounds, the resulting spin-(mass)2 relation is expected to be below the usual linear trajectory. For such specific values of q, we find that the linear Regge trajectory turns into a square-root trajectory as the mass increases.

The theory of vibronic transitions in rare earth compounds

The theory of vibronic transitions in rare earth compounds is re-examined in the light of a more reliable representation for the ligand field Hamiltonian than the crude electrostatic model. General expressions that take into account the relevant contributions from the forced electric dipole and dynamic coupling mechanisms are derived for the vibronic intensity parameters. These include additional terms, from charge and polarizability gradients, which have not been considered in previous work. Emphasis is given to the relative signs of these various contributions. Under certain approximations these expressions may be conveniently written in terms of accessible ligand field parameters. A comparison with experimental values for the compounds Cs2NaEuCl6 and LiEuF4 is made and satisfactory agreement between theory and experiment is found. A discussion is given on the sensitivity of the calculated intensities to the values of radial integrals, interconfigurational energy differences and ligand field parameters that may be used. Finally, the problem in which a vibronic and an electronic level are in resonance, or near resonance, is analyzed. Suitable expressions to describe the effects of the even-rank components of the vibronic Hamiltonian are obtained. It is found that, depending on the strength of the vibronic interaction and the resonance conditions, the admixture between these two levels may lead to intensities of nearly equal values. © 1995.

Theory of non-steady state electrical characteristics of metal-insulator-metal structures with schottky barriers and exponentially distributed impurity states

We discuss non-steady state electrical characteristics of a metal-insulator-metal structure. We consider an exponential distribution (in energy) of impurity states in addition to impurity states at a single energy level within the depletion region. We discuss thermal as well as isothermal characteristics and present an expression for the temperature of maximum current (Tm) and a method to calculate the density of exponentially distributed impurity states. We plot the theoretical curves for various sets of parameters and the variation of Tm, and Im (maximum current) with applied potential for various impurity distributions. The present model can explain the available experimental results. Finally we compare the non-steady state characteristics in three cases: (i) impurity states only at a single energy level, (ii) uniform energetic distribution of impurity states, and (iii) exponential energetic distribution of impurity states.

Fixed points and vacuum energy of dynamically broken gauge theories

We show that if a gauge theory with dynamical symmetry breaking has nontrivial fixed points, they will correspond to extrema of the vacuum energy. This relationship provides a different method to determine fixed points.

A generalized theory of electrical characteristics of schottky barriers for amorphous materials

In the present paper, we discuss a generalized theory of electrical characteristics for amorphous semiconductor (or insulator) Schottky barriers, considering: (i) surface states, (ii) doping impurity states at a single energy level and (iii) energetically distributed bulk impurity states. We also consider a thin oxide layer (≈10 Å) between metal and semiconductor. We develop current versus applied potential characteristics considering the variation of the Fermi level very close to contact inside the semiconductor and decrease in barrier height due to the image force effect as well as potential fall on the oxide layer. Finally, we discuss the importance of each parameter, i.e. surface states, distributed impurity states, doping impurity states, thickness of oxide layer etc. on the log I versus applied potential characteristics. The present theory is also applicable for intimate contact, i.e. metal-semiconductor contact, crystalline material structures or for Schottky barriers in insulators or polymers.

Conformai field theory of AdS background with Ramond-Ramond flux

We review a formalism of superstring quantization with manifest six-dimensional spacetime supersymmetry, and apply it to AdS3 × S3 backgrounds with Ramond-Ramond flux. The resulting description is a conformal field theory based on a sigma model whose target space is a certain supergroup SU′(2|2).

Gravitational Energy-Momentum Density in Teleparallel Gravity

In the context of a gauge theory for the translation group, a conserved energy-momentum gauge current for the gravitational field is obtained. It is a true spacetime and gauge tensor, and transforms covariantly under global Lorentz transformations. By rewriting the gauge gravitational field equation in a purely spacetime form, it becomes the teleparallel equivalent of Einstein's equation, and the gauge current reduces to the Møller's canonical energy-momentum density of the gravitational field.

Tachyon condensation in superstring field theory

It has been conjectured that at the stationary point of the tachyon potential for the D-brane-anti-D-brane pair or for the non-BPS D-brane of superstring theories, the negative energy density cancels the brane tensions. We study this conjecture using a Wess-Zumino-Witten-like open superstring field theory free of contact term divergences and recently shown to give 60% of the vacuum energy by condensation of the tachyon field alone. While the action is non-polynomial, the multiscalar tachyon potential to any fixed level involves only a finite number of interactions. We compute this potential to level three, obtaining 85% of the expected vacuum energy, a result consistent with convergence that can also be viewed as a successful test of the string field theory. The resulting effective tachyon potential is bounded below and has two degenerate global minima. We calculate the energy density of the kink solution interpolating between these minima finding good agreement with the tension of the D-brane of one lower dimension. © 2000 Elsevier Science B.V.

Radiative corrections for the gauged Thirring model in causal perturbation theory

We evaluate the one-loop fermion self-energy for the gauged Thirring model in (2+1) dimensions. with one massive fermion flavor. We do this in the framework of the causal perturbation theory. In contrast to QED3, the corresponding two-point function turns out to be infrared finite on the mass shell. Then, by means of a Ward identity, we derive the on-shell vertex correction and discuss the role played by causality for non-renormalizable theories.

Effects of nuclear structure on parity nonconservation in atomic cesium in relativistic mean field theory

We use relativistic mean field theory, which includes scalar and vector mesons, to calculate the binding energy and charge radii in 125Cs - 139Cs. We then evaluate the nuclear structure corrections to the weak charges for a series of cesium isotopes using different parameters and estimate their uncertainty in the framework of this model.

The Ramond sector of open superstring field theory

Although the equations of motion for the Neveu-Schwarz (NS) and Ramond (R) sectors of open superstring field theory can be covariantly expressed in terms of one NS and one R string field, picture-changing problems prevent the construction of an action involving these two string fields. However, a consistent action can be constructed by dividing the NS and R states into three string fields which are real, chiral and antichiral. The open superstring field theory action includes a WZW-like term for the real field and holomorphic Chern-Simons-like terms for the chiral and antichiral fields. Different versions of the action can be constructed with either manifest d = 8 Lorentz covariance or manifest TV = 1 d = 4 super-Poincaré covariance. The lack of a manifestly d = 10 Lorentz covariant action is related to the self-dual five-form in the type-IIB R-R sector.

Energy and the AdS/CFT correspondence

We consider a scalar field theory on AdS in both minimally and non-minimally coupled cases. We show that there exist constraints which arise in the quantization of the scalar field theory on AdS which cannot be reproduced through the usual AdS/CFT prescription. We argue that the usual energy, defined through the stress-energy tensor, is not the natural one to be considered in the context of the AdS/CFT correspondence. We analyze a new definition of the energy which makes use of the Noether current corresponding to time displacements in global coordinates. We compute the new energy for Dirichlet, Neumann and mixed boundary conditions on the scalar field and for both the minimally and non-minimally coupled cases. Then, we perform the quantization of the scalar field theory on AdS showing that, for 'regular' and 'irregular' modes, the new energy is conserved, positive and finite. We show that the quantization gives rise, in a natural way, to a generalized AdS/CFT prescription which maps to the boundary all the information contained in the bulk. In particular, we show that the divergent local terms of the on-shell action contain information about the Legendre transformed generating functional, and that the new constraints for which the irregular modes propagate in the bulk are the same constraints for which such divergent local terms cancel out. In this situation, the addition of counterterms is not required. We also show that there exist particular cases for which the unitarity bound is reached, and the conformai dimension becomes independent of the effective mass. This phenomenon has no bulk counterpart.