Excitons in optical spectra of boron-nitride (BN) nanotubes

Exciton effects are studied in single-wall boron-nitride nanotubes. The Coulomb interaction dependence of the band gap, the optical gap, and the binding energy of excitons are discussed. The optical gap of the (5,0) nanotube is about 6 eV at the on-site interaction U=2t with the hopping integral t=1.1 eV. The binding energy of the exciton is 0.50 eV for these parameters. This energy agrees well with that of other theoretical investigations. We find that the energy gap and the binding energy are almost independent of the geometries of nanotubes. This novel property is in contrast with that of the carbon nanotubes, which show metallic and semiconducting properties depending on the chiralities.     

Defects in silicon: the role of vibrational entropy

Vibrational free energies are calculated from first-principles in the same Si periodic supercells routinely used to perform defect calculations. The specific heat, vibrational entropy, and zero-point energy obtained in defect-free cells are very close to the measured values. The importance of the vibrational part of the free energy is studied in the case of two defect problems: the relative energies of the H₂ and H₂^∗ dimers and the binding energy of a copper pair. In both cases, the vibrational entropy term causes total energy differences to change by about 0.2 eV between 0 and 800 K. We also comment on the rotational entropy in the case of H₂ and the configurational entropy in the case of the Cu pair. These examples illustrate the importance of extending first-principles calculations of defects in semiconductors to include free energy contributions.     

Energy of a Polaron in a Wurtzite Nitride Finite Parabolic Quantum Well

The effects of electron-phonon interaction on energy levels of a polaron in a wurtzite nitride finite parabolic quantum well （PQW） are studied by using a modified Lee-Low-Pines variational method. The ground state, first excited state, and transition energy of the polaron in the GaN/Al0.3Ga0.7N wurtzite PQW are calculated by taking account of the influence of confined LO（TO）-like phonon modes and the half-spaee LO（TO）-like phonon modes and considering the anisotropy of all kinds of phonon modes. The numerical results are given and discussed. The results show that the electron-phonon interaction strongly affects the energy levels of the polaron, and the contributions from phonons to the energy of a polaron in a wurtzite nitride PQW are greater than that in an A1GaAs PQW. This indicates that ehe electron-phonon interaction in a wurtzite nitride PQW is not negligible.     

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s^22s to the excited states 1s2s^2, 1s2p^2, 1s2snp （n = 2-5）, 1s2sns （n = 3 5）, 1s2pns （n = 3-5）, and 1s2pnp （n = 3-5） are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 （2008）3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57eV show two-peak structures.     

The electric field effect on binding energy of hydrogenic impurity in zinc-blende GaN/AlxGa1−xN spherical quantum dot

Within the framework of effective mass approximation, the binding energy of a hydrogenic donor impurity in zinc-blende GaN/Al_xGa_1−xN spherical quantum dot (QD) is investigated using the plane wave basis. The results show that the binding energy is highly dependent on impurity position, QD size, Al content and external field. The binding energy is largest when the donor impurity is located at the centre of the QD and the binding energy of impurity is degenerate for symmetrical positions with respect to the centre of QD without the external electric field. The maximum of the donor binding energy is shifted from the centre of QD and the degenerating energy levels for symmetrical positions with respect to the centre of QD are split in the presence of the external electric field. The binding energy is more sensitive to the external electric field for the larger QD and lower Al content. In addition, the Stark shift of the binding energy is also calculated.     

The hydrostatic pressure and temperature effects on donor impurities in GaAs/Ga1 − xAlxAs double quantum well under the external fields

The combined effects of hydrostatic pressure and temperature on donor impurity binding energy in GaAs/Ga_0.7Al_0.3As double quantum well in the presence of the electric and magnetic fields which are applied along the growth direction have been studied by using a variational technique within the effective-mass approximation. The results show that an increment in temperature results in a decrement in donor impurity binding energy while an increment in the pressure for the same temperature enhances the binding energy and the pressure effects on donor binding energy are lower than those due to the magnetic field.     

A new theoretical approach to the encapsulation of small molecules in zeolites

We present a new theoretical method to study the encapsulation of small molecules such as H₂, O₂, N₂, Ar and CH₄ in the Cs₃Na₉-A zeolite. To study the properties of encapsulated molecules, we used the Fermi-Dirac like statistics. The density of states, the distribution function, average binding energy and the average activation energy of encapsulated molecules are calculated. As the number of encapsulated molecules in zeolite cavities increases, the higher energy states in the cavities are gradually filled and, consequently, the activation energy for decapsulation is lowered. We also calculated the fraction of molecules with higher energy than their activation energy, revealing that the activation energy for decapsulation depends not only on the temperature but also on the number of the encapsulated molecules.     

On distance variation effects on graphene bilayers

The opening of the energy gap and the total energy of the graphene-like bilayers are investigated using ab initio calculations. The studied model consists of a static single layer of graphene interacting with an extra dynamic one placed at a varying vertical distance d in the (AB) stacking arrangement. The effects of the vertical distance variation on the energy gap and the total energy of the system are discussed first. Starting from a distance around the van der Waals length, the energy gap does not depend on the vertical distance variation and the system exhibits graphene-like properties with minor deformations in the lattice size parameter and the energy dispersion behaviour around K points. However, it has been shown that the diagonal distance variation of the graphene-like bilayer modifies the electronic structure properties. This modification depends on an intermediate stacking arrangement between the (AA) and the (AB) configurations. It has been shown that the diagonal distance variation has an influence on the states of p_z electrons in the (AB) arrangement and it can be explored to open the energy gap.     

Quasinormal modes of black holes absorbing dark energy

We study perturbations of black holes absorbing dark energy. Due to the accretion of dark energy, the black hole mass changes. We observe distinct perturbation behaviors for absorption of different forms of dark energy onto the black holes. This provides the possibility of extracting information whether dark energy lies above or below the cosmological constant boundary w=−1$w=-1$. In particular, we find in the late time tail analysis that, differently from the other dark energy models, the accretion of phantom energy exhibits a growing mode in the perturbation tail. The instability behavior found in this work is consistent with the Big Rip scenario, in which all of the bound objects are torn apart with the presence of the phantom dark energy.     

Study of the order–disorder transition and martensitic transformation in a Cu–Al–Be alloy by EELS

Changes in 3d states occupancy associated with order–disorder transition and martensitic transformation in a Cu–Al–Be alloy was investigated by electron energy loss spectroscopy (EELS) in both high energy and low energy loss regions. From the high energy loss region, the Cu L_2,3 white-line intensities, which reflect the unoccupied density of states in 3d bands, was measured for three states of the alloy: disordered austenite, ordered austenite and martensite. It was found that the white-line intensity remains the same during order–disorder transition but appears slightly smaller in martensite, indicating that some electrons left Cu 3d bands or some hybridization took place during phase transformation. From the low energy loss region, the optical joint density of states (OJDS) was obtained by Kramers–Kronig analysis. As maxima observed in the OJDS spectra are assigned to interband transitions, these spectra can be used to probe changes in the electronic band structure. The analysis shows that during the martensitic transformation, the peaks positions and relative intensities in the OJDS spectra undergoes noticeable changes, which are associated with interband transitions.     

Exact solution of the Dirac equation with the Mie-type potential under the pseudospin and spin symmetry limit

We investigate the exact solution of the Dirac equation for the Mie-type potentials under the conditions of pseudospin and spin symmetry limits. The bound state energy equations and the corresponding two-component spinor wave functions of the Dirac particles for the Mie-type potentials with pseudospin and spin symmetry are obtained. We use the asymptotic iteration method in the calculations. Closed forms of the energy eigenvalues are obtained for any spin-orbit coupling term κ. We also investigate the energy eigenvalues of the Dirac particles for the well-known Kratzer-Fues and modified Kratzer potentials which are Mie-type potentials.     

The energy and structure of (0 0 1) twist grain boundary in noble metals

The relaxed energy and structure of (0 0 1) twist grain boundary (GB) in noble metals Au, Ag and Cu are simulated by the MAEAM. In-boundary translation between two adjacent grains results in a periodic energy variation and the period is a square with the side length L_Σ/Σ. The lowest energy appears when the two grains are translated relatively to either corner or center of the periodic square. The relaxed GB energy increases smoothly for low-angle boundaries and levels off for larger-angle boundaries except a cusp appeared at θ = 36.87° (Σ = 5). After relaxation, the symmetry of the GB structure is not changed but the displacement of the atoms parallel to the GB plane decreases with increasing the distance of the atoms from the GB plane.     

Low-temperature specific heat spectra considering nonextensive long-range correlated quasiperiodic DNA molecules

We consider the low-temperature specific heat spectra of long-range correlated quasiperiodic DNA molecules using a q-gaussian distribution, and compare them with those considering the Boltzmann-Gibbs distribution. The energy spectra are calculated using the one-dimensional Schrödinger equation in a tight-binding approximation with the on-site energy exhibiting long-range disorder and non-random hopping amplitudes. We focus our attention at the low temperature region, where the specific heat spectra presents a logarithmic-periodic oscillations as a function of the temperature T around a mean value given by a characteristic dimension of the energy spectrum.     

Isospin Effects of Threshold Energy of Radial Flow in Heavy Ion Collisions

The threshold energies of radial flow in reactions of ^40 Ca-^40Ca and ^48Ca＋ ^48Ca in central collisions are investigated within an isospin dependent quantum molecular dynamics model by using three different forms of symmetry energy. It is found that the neutron-rich system has smaller threshold energy of radial flow and this quantity depends on the form of symmetry potential. It is indicated that the threshold energy of radial flow can provide a new method to determine the symmetry energy of asymmetric nuclear matter.     

Examination of Bragg backscattering from crystalline quartz

The backscattering silicon single crystals normally used for hard X-ray inelastic scattering experiments suffer from parasitic reflections and gaps in photon energy where no backscattering reflection exists. Sapphire has been proposed as a possible alternative, but quartz may have advantages over sapphire at low photon energies (5-12.5 keV). Calculations of energy widths of backscattering reflections up to 30 keV for silicon, sapphire, and quartz are compared. The quartz (11 6 0) reflection is examined at 0.03° from backscattering with 0.8 meV bandwidth beam, and its energy width is measured. Finally, the thermal expansions of quartz and silicon are compared.     

Molecular dynamics investigation of deposition and annealing behaviors of Cu atoms onto Cu(0 0 1) substrate

The deposition growth and annealing behaviors of Cu atoms onto Cu(0 0 1) are investigated in atomic scale by molecular dynamics (MD) simulation. The results indicate that the film grows approximately in a layer-island mode as the incident energy is from 1 to 5 eV, while surface intermixing can be significantly observed at 10 eV. The surface roughness of the film decreases with increasing the incident energy, and the film after annealing becomes smoother and more ordered. These phenomena may be attributed to the enhanced atomic mobility for higher incident energy and thermal annealing. It also indicates that atomic mixing is more significant with increasing both the incident energy and substrate temperature. In addition, the peak-to-peak distances of radial distribution function (RDF) clearly indicate that the films before and after annealing are still fcc structure except for that at the melting temperature of 1375.6 K. After annealing, the film at the melting temperature returns to fcc structure instead of amorphous. Moreover, the residual stress and Poisson ratio of the film are remarkably affected by the thermal annealing. Furthermore, the density of thin film is obviously affected by the substrate temperature and annealing process. Therefore, one can conclude that high incident energy, substrate temperature and thermal annealing could help to enhance the surface morphology and promote the microstructure of the film.     

Relaxation on the energy method for the transient Rayleigh-Bénard convection

The onset of buoyancy-driven instability in initially quiescent fluid layers having the various boundary conditions is analyzed by using the energy method. New energy stability equation is derived under the Boussinesq approximation and the relative stability concept. The predicted critical conditions are compared with the previous results based on the conventional energy method. The stability limits which are related to the onset time of instabilities are presented as a function of the Rayleigh number Ra and the Prandtl number Pr. The present stability results predict that the onset time of convective instability decreases with increasing Ra and Pr. For the case of high Ra, the onset time of the instability is relatively insensitive to the boundary conditions of the upper boundaries.     

Effect of energy transfer on electroluminescent performance in blend-layer organic light-emitting devices

The photo- and electroluminescence properties of the blend films of Alq₃ and MEH-PPV with various weight ratios are studied. The Förster energy transfer with a relatively large Förster radius (46.9 Å) and governs the device luminescent performance, although there are some effect of phase separation. It is found that the energy transfer process governs not only the PL properties in the blend films but also the EL performance of the blend-layer OLEDs.     

The periodicity in translation of Ag (0 0 1) and (1 1 0) twist grain boundary

The energies of Ag (0 0 1) and (1 1 0) twist grain boundary (GB) in translation have been calculated with the modified analytical embedded atom method (MAEAM). The energy period corresponds exactly to the DSC lattice unit cell and the area of the energy period referred to the CSL unit cell is 1/Σ². The ‘energy grooves’ are parallel to the sides of the CSL or DSC lattice unit cell. The most preferable sliding direction is parallel to identical sides of the square CSL unit cell for (0 0 1) boundaries and to the short side of the rectangular CSL unit cell for (1 1 0) boundaries. From energy minimization, the stable configuration appears when two adjacent grains are translated relatively to the corners, centre or sides’ midpoint of the DSC lattice unit cell.     

Broad histogram relation is exact

The Broad Histogram is a method designed to calculate the energy degeneracy g(E) from microcanonical averages of certain macroscopic quantities N _up and N _dn. These particular quantities are defined within the method, and their averages must be measured at constant energy values, i.e. within the microcanonical ensemble. Monte-Carlo simulational methods are used in order to perform these measurements. Here, the mathematical relation allowing one to determine g(E) from these averages is shown to be exact for any statistical model, i.e. any energy spectrum, under completely general conditions. We also comment about some troubles concerning the measurement of the quoted microcanonical averages, when one uses a particular approach, namely the energy random walk dynamics. These troubles appear when movements corresponding to different energy jumps are performed using the same probability, and also when the correlations between successive averaging states are not adequately treated: they have nothing to do with the method itself. Received: 29 May 1998 / Received in final form: 12 June 1998 / Accepted: 13 June 1998