First-principles LDA plus U and GGA plus U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of NpO2. The local-density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np 5f electrons. By choosing the Hubbard U parameter around 4 eV, the orbital occupancy characters of Np 5f and O 2p are in good agreement with recent experiments [A. Seibert, T. Gouder, and F. Huber, J. Nucl. Mater. 389, 470 (2009)]. Comparing to our previous study of ThO2, we note that stronger covalency exists in NpO2 due to the more localization behavior of 5f electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.

First-principles study of UC2 and U2C3

The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.

Temperature dependence of hole spin relaxation in ultrathin InAs monolayers

The temperature dependence of hole spin relaxation time in both neutral and n-doped ultrathin InAs monolayers has been investigated. It has been suggested that D'yakonov-Perel (DP) mechanism dominates the spin relaxation process at both low and high temperature regimes. The appearance of a peak in temperature dependent spin relaxation time reveals the important contribution of Coulomb scatterings between carriers to the spin kinetics at low temperature, though electron-phonon scattering becomes dominant at higher temperatures. Increased electron screening effect in the n-doped sample has been suggested to account for the shortened spin relaxation time compared with the undoped one. The results suggest that hole spins are also promising for building solid-state qubits.

Tuning of the two electron states in quantum rings through the spin-orbit interaction

The effect of the Coulomb interaction on the energy spectrum and anisotropic distribution of two electron states in a quantum ring in the presence of Rashba spin-orbit interaction (RSOI) and Dresselhaus SOI (DSOI) is investigated in the presence of a perpendicular magnetic field. We find that the interplay between the RSOI and DSOI makes the single quantum ring behaves like a laterally coupled quantum dot and the interdot coupling can be tuned by changing the strengths of the SOIs. The interplay can lead to singlet-triplet state mixing and anticrossing behavior when the singlet and triplet states meet with increasing magnetic field. The two electron ground state displays a bar-bell-like spatial anisotropic distribution in a quantum ring at a specific crystallographic direction, i.e., [110] or [1 (1) over bar0], which can be switched by reversing the direction of the perpendicular electric field. The ground state exhibits a singlet-triplet state transition with increasing magnetic field and strengths of RSOI and DSOI. An anisotropic electron distribution is predicted which can be detected through the measurement of its optical properties.

Hybrid bulk heterojunction solar cells from a blend of poly(3-hexylthiophene) and TiO2 nanotubes

Hybrid bulk heterojunction solar cells based on blend of poly(3-hexylthiophene) (P3HT) and TiO2 nanotubes or dye(N719) modified TiO2 nanotubes were processed from solution and characterized to research the nature of organic/inorganic hybrid materials. Compared with the pristine polymer P3HT and TiO2 nanoparticles/P3HT solar cells, the TiO2 nanotubes/P3HT hybrid solar cells show obvious performance improvement, due to the formation of the bulk heterojunction and charge transport improvement. A further improvement in the device performance can be achieved by modifying TiO2 nanotube surface with a standard dye N719 which can play a role in the improvement of both the light absorption and charge dissociation. Compared with the non-modified TiO2 nanotubes solar cells, the modified ones have better power conversion efficiency under 100 mW/cm(2) illumination with 500W Xenon lamp. (C) 2008 Elsevier B. V. All rights reserved.

Zn2SiO4/ZnO Core/Shell Coaxial Heterostructure Nanobelts Formed by an Epitaxial Growth

Si-doped ZnO can be synthesized on the surface of the early grown Zn2SiO4 nanostructures and form core/ shell coaxial heterostructure nanobelts with an epitaxial orientation relationship. A parallel interface with a periodicity array of edge dislocations and an inclined interface without dislocations can be formed. The visible green emission is predominant in PL spectra due to carrier localization by high density of deep traps from complexes of impurities and defects. Due to band tail localization induced by composition and defect fluctuation, and high density of free-carriers donated by doping, especially the further dissociation of excitons into free-carriers at high excitation intensity, the near-band-edge emission is dominated by the transition of free-electrons to free-holes, and furthermore, exhibits a significant excitation power-dependent red-shift characteristic. Due to the structure relaxation and the thermalization effects, carrier delocalization takes place in deep traps with increasing excitation density. As a result, the green emission passes through a maximum at 0.25I(0) excitation intensity, and the ratio of the violet to green emission increases monotonously as the excitation laser power density increases. The violet and green emission of ZnO nanostructures can be well tuned by a moderate doping and a variation in the excitation density.

Spin-dependent current noises in transport through coupled quantum dots

Current fluctuations can provide additional insight into quantum transport in mesoscopic systems. The present work is carried out for the fluctuation properties of transport through a pair of coupled quantum dots which are connected with ferromagnetic electrodes. Based on an efficient particle-number-resolved master equation approach, we are concerned with not only fluctuations of the total charge and spin currents, but also of each individual spin-dependent component. As a result of competition among the spin polarization, Coulomb interaction, and dot-dot tunnel coupling, rich behaviors are found for the self- and mutual-correlation functions of the spin-dependent currents.

Effect of electron-electron scattering on spin dephasing in a high-mobility low-density two-dimensional electron gas

By utilizing time-resolved Kerr rotation techniques, we have investigated the spin dynamics of a high-mobility low density two-dimensional electron gas in a GaAs/Al0.35Ga0.65As heterostructure in the dependence on temperature from 1.5 to 30 K. It is found that the spin relaxation/dephasing time under a magnetic field of 0.5 T exhibits a maximum of 3.12 ns around 14 K, which is superimposed on an increasing background with rising temperature. The appearance of the maximum is ascribed to that at the temperature where the crossover from the degenerate to the nondegenerate regime takes place, electron-electron Coulomb scattering becomes strongest, and thus inhomogeneous precession broadening due to the D'yakonov-Perel' mechanism becomes weakest. These results agree with the recent theoretical predictions [J. Zhou et al., Phys. Rev. B 15, 045305 (2007)], which verify the importance of electron-electron Coulomb scattering to electron spin relaxation/dephasing.

Effect of annealing on photoluminescence properties of neon implanted GaN

The effect of thermal annealing on the luminescence properties of neon implanted GaN thin films was studied. Low temperature photoluminescence (PL) measurements were carried out on the samples implanted with different doses ranging from 10(14) to 9 x 10(15) cm(-2) and annealed isochronally at 800 and 900 degrees C. We observed a new peak appearing at 3.44 eV in the low temperative PL spectra of all the implanted samples after annealing at 900 degrees C. This peak has not been observed in the PL spectra of implanted samples annealed at 800 degrees C except for the samples implanted with the highest dose. The intensity of the yellow luminescence (YL) band noticed in the PL spectra measured after annealing was observed to decrease with the increase in dose until it was completely suppressed at a dose of 5 x 10(15) cm(-2). The appearance of a new peak at 3.44 eV and dose dependent suppression of the YL band are attributed to the dissociation of VGaON complexes caused by high energy ion implantation.

Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.

Magnetic field switching in parallel quantum dots

We show that the Coulomb blockade in parallel dots pierced by magnetic flux Phi completely blocks the resonant current for any value of Phi except for integer multiples of the flux quantum Phi(0). This non-analytic (switching) dependence of the current on Phi arises only when the dot states that carry the current are of the same energy. The time needed to reach the steady state, however, diverges when Phi -> n Phi(0). Copyright (C) EPLA, 2009

Current-voltage characteristics in strongly correlated double quantum dots

We have studied the current-voltage properties of a double quantum dot (DQD) connected by leads in arrangements that vary from series to symmetrical parallel configurations, in the presence of strong intradot Coulomb interaction. The influences of the connecting configurations and the difference between dot levels on the magnitude and symmetry of the total current are examined. We find that the connecting configurations of the dots can determine the number of the current paths and in turn determine the magnitude of the current, while the coupling strengths between the dots and the leads together with the difference of dot levels determine the current-voltage symmetry. The negative differential conductance observed in serial DQD can be explained in terms of the reduction of the current paths. (c) 2005 American Institute of Physics.

Excitonic energy of vertically stacked self-assmbled InAs quantum dots

We have studied the exciton states in vertically stacked self-assembled quantum disks within the effective mass approximation. The energy spectrum of the electron and hole is calculated using the transfer matrix formalism in the adiabatic approximation. The Coulomb interaction between the electron and the hole is treated accurately by the direct diagonalization of the Hamiltonian matrix. The effect of the vertical alignment of the disks on the ground energy of heavy- and light-hole exciton is presented and discussed. The binding energy is discussed in terms of the probability of the ground wave function. The ground energy of heavy- and light-hole excitons as a function of the magnetic field is presented and the effect of the disk size (the radius of disks) on the exciton energy is discussed.

Effect of spontaneous and piezoelectric polarization on intersubband transition in AlxGa1-xN-GaN quantum well

A self-consistent solution of conduction band profile and subband energies for AlxGa1-xN-GaN quantum well is presented by solving the Schrodinger and Poisson equations. A new method is introduced to deal with the accumulation of the immobile charges at the AlxGa1-xN-GaN interface caused by spontaneous and piezoelectric polarization in the process of solving the Poisson equation. The effect of spontaneous and piezoelectric polarization is taken into account in the calculation. It also includes the effect of exchange-correlation to the one electron potential on the Coulomb interaction. Our analysis is based on the one electron effective-mass approximation and charge conservation condition. Based on this model, the electron wave functions and the conduction band structure are derived. We calculate the intersubband transition wavelength lambda(21) for different Al molar fraction of barrier and thickness of well. The calculated result can fit to the experimental data well. The dependence of the absorption coefficient a on the well width and the doping density is also investigated theoretically. (C) 2004 American Vacuum Society.

Origin of the blueshift in the infrared absorbance of intersubband transitions in AlxGa1-x/GaN multiple quantum wells

A self-consistent calculation of the subband energy levels of n-doped quantum wells is studied. A comparison is made between theoretical results and experimental data. In order to account for the deviations between them, the ground-state electron-electron exchange interactions, the ground-state direct Coulomb interactions, the depolarization effect, and the exciton-like effect are considered in the simulations. The agreement between theory and experiment is greatly improved when all these aspects are taken into account. The ground-to-excited-state energy difference increases by 8 meV from its self-consistent value if one considers the depolarization effect and the exciton-like effect only. It appears that the electron-electron exchange interactions account for most of the observed residual blueshift for the infrared intersubband absorbance in AlxGa1-xN/GaN multiple quantum wells. It seems that electrons on the surface of the k-space Fermi gas make the main contribution to the electron-electron exchange interactions, while for electrons further inside the Fermi gas it is difficult to exchange their positions. (C) 2004 Elsevier B.V. All rights reserved.