Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn–Sham methods

Using simple physical arguments, a local spin-polarized exchange potential, V_xσ, is constructed from the single-particle Hartree–Fock (HF ) potentials (generalized Slater method) that reduces to the usual Kohn–Sham (KS ) result in the uniform gas limit. Numerical results for 10 closed subshell atoms demonstrate that the total energy calculated employing this V_xσ is closer to the exact KS results than those of other standard exchange approximations with electron densities and highest occupied orbital eigenvalues that closely approximate the HF results.     

On the existence and detection of Bloch oscillations in superlattices

While many predicted superlattice behaviors depend on the presence of Bloch oscillations, the existence of such oscillations remains problematical. Here, we consider procedures by which their existence within a superlattice could be detected. We first set upper and lower bounds on the necessary fields. We then demonstrate that while a negative differential mobility is expected, no resonant peak occurs in this mobility at the Bloch frequency. However, we provide two ways of directly observing Bloch oscillations. In the first, we note the existence of structures in the dc velocity-field characteristic when an externally applied RF field has a frequency which is harmonically related to the Bloch frequency. The second approach is to measure the velocity fluctuation noise spectra, which should have a peak at the field-tunable Bloch frequency.     

The Wigner distribution function

In this letter, the relationship between the characteristic function for two arbitrary noncommuting observables and a generalized Wigner distribution function is established. This distribution function is shown to have no simple interpretation in the sense of probability theory but, in lieu of its special properties, can be used directly for calculating the expectation values of observables.     

Array of electrodeposited Ru-decorated TiO<Subscript>2</Subscript> nanotubes with enhanced photoresponse

Although TiO₂ anatase phase has been widely chosen as the main photocatalyst, it presents high electron/hole recombination rate. However, today, what is sought is a semiconductor material with enhanced photocatalytic activity with higher photon to electron conversion efficiency by introduction of electrons trap dopants. In this paper, TiO₂ nanotubes arrays obtained by anodization of Ti substrates were decorated with Ru via electrodeposition, and their photo-response was investigated. First, voltammetric experiments were performed to elucidate the route of Ru reduction on the TiO₂ surface and to select the range of potentials for Ru deposition. The reduction potentials were used for controlling the amount of Ru distributed all over the surface. Although Ru was electrodeposited at potentials over the range from ??0.025 to ??0.188 V vs. Ag/AgCl, the deposition of 3.7 mC cm^?2 at ??0.100 V for 30 min resulted in a tenfold greater photocurrent when compared to the recorded photocurrent for the undecorated TiO₂ nanotubes array. Next, Ru-decorated TiO₂ nanotubes with a length of 323?±?18 nm and inner and outer diameters of 91 and 104 nm, respectively, were characterized using SEM-WDS, SEM-FEG, XRD, and XPS. UV-Vis-NIR diffuse reflectance spectroscopy and photoluminescence (PL) measurements, which revealed a maximum PL emission at 445 nm, showed that for the array of Ru-decorated TiO₂ nanotubes, the electron-hole recombination may be effectively inhibited by the presence of ruthenium electrodeposited, which can make this photocatalyst even more attractive for environmental applications. The performances of the TiO₂ and Ru-decorated TiO₂ catalysts were compared in heterogeneous photocatalysis experiments for color removal of an azo-dye, which presented a pseudo-first-order rate constant more than twofold greater for the Ru-decorated TiO₂ catalysts.     

Regularized bridge-type estimation with multiple penalties

Annals of the Institute of Statistical Mathematics - The aim of this paper is to introduce an adaptive penalized estimator for identifying the true reduced parametric model under the sparsity...     

One-dimensional Ising chain with generalized molecular field

The behavior of a spin-$\text{1}\text{2}$ one-dimensional nearest-neighbor Ising chain coupled to a generalized internal molecular field is considered. The internal field is shown to be equivalent to long-range spin-spin interactions. An assumed expansion of the internal field in powers of the magnetization results in the possibility of first- or second-order phase transitions and softening in the spontaneous magnetization and specific heat near the transition temperature. The internal energy and magnetic susceptibility are also discussed.     

Transport in surface superlattices

Transport and scattering in a lateral surface superlattice are investigated. A Monte Carlo calculation of the drift velocity versus electric field, using simple sinusoidal energy bands in two dimensions, shows negative differential mobility. The negative differential mobility is the result of Bloch oscillations, as is apparent from oscillations in the velocity autocorrelation function.