979 resultados para Electron correlation calculations


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Rana grylio virus (RGV), a Ranavirus belonging to the family Iridoviridae, assembles in the viromatrix which is a factory for viral genome replication and particle assembly. Ultrastructural studies of the viromatrix will clarify the pathway of assembly. The viromatrix and quantitative changes in RGV infected epithelipma papulosum cyprini (EPC) cells, one of fish cell lines, were studied by electron microscopy. It was shown that viromatrices were adjacent to the nucleus, and the electron density was lower than that of the surrounding cytoplasm. The viromatrix contained virus particles with different forms, electron-dense materials and amorphous structures which included tubules and membranous materials. Tubules were often observed in direct continuity with empty capsids. Several bundles of intermediate filaments were seen alongside the viromatrix and crystalline aggregates. Large clusters of mitochondria occurred in proximity to viromatrix. A total of 990 cells profiles were examined. The results showed that 394 cells contained viromatrix: 89.3% contained one, and 10.7% contained two to four viromatrices. The number of viromatrices increased gradually and reached a peak at 16 h p.i. The viromatrix area at 24 h p.i. increased up to 7.4 +/- 0.69 mu m(2) which was three-times lower than that at 6 h p.i. The number of empty capsids within viromatrix was generally more than that of "full" particles at different time points, and there was a strong positive correlation between them. (c) 2005 Elsevier B.V. All rights reserved.

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It is studied whether there is any regular relationship between the yellow luminescence band and electron mobility of n-type GaN. For a series of GaN samples grown with the same Si doping, it is found that the electron mobility decreases with an increase of relative intensity of yellow luminescence, accompanied by an increase of edge dislocation density. Further research indicates that it is acceptors introduced by edge dislocations which lead to the concomitant changes of yellow luminescence and electron mobility. Similar changes are induced by Si doping in the n-type GaN samples with relatively low edge dislocation density. However, the relationship between the yellow luminescence and electron mobility of n-type GaN is not a simple one. A light Si doping may simultaneously increase yellow luminescence and electron mobility when Si doping plays a dominant role in reducing the carrier scattering. This means that even the intensity of yellow luminescence is often used as an indicator of material quality for GaN, it does not have any monotonous correlation with the electron mobility of GaN. (c) 2007 American Institute of Physics.

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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.

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The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

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Thermally stimulated luminescence spectroscopy has been applied to study the deep centres in unintentionally doped high resistivity GaN epilayers grown by the metal organic chemical vapour deposition method on c-sapphire substrates. Two trap states with activation energies of 0.12 and 0.62 eV are evaluated from two luminescence peaks at 141.9 and 294.7 K in the luminescence curve. Our spectroscopy measurement, in combination with more accurate first-principles studies, provided insights into the microscopic origin of these levels. Our investigations suggest that the lower level at 0.12 eV might originate from C-N, which behaves as a hole trap state; the deeper level at 0.62 eV can be correlated with V-Ga that corresponds to the yellow luminescence band observed in low-temperature photoluminescence spectra.

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Electrical properties of AlyGa1-yN/AlxGa1-xN/AlN/GaN structure are investigated by solving coupled Schrodinger and Poisson equation self-consistently. Our calculations show that the two-dimensional electron gas (2DEG) density will decrease with the thickness of the second barrier (AlyGa1-yN) once the AlN content of the second barrier is smaller than a critical value y(c), and will increase with the thickness of the second barrier (AlyGa1-yN) when the critical AlN content of the second barrier y(c) is exceeded. Our calculations also show that the critical AlN content of the second barrier y(c) will increase with the AlN content and the thickness of the first barrier layer (AlxGa1-xN).

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Erbium-doped hydrogenated amorphous silicon suboxide films containing silicon clusters (a-SiOx:H) were prepared. The samples exhibited photoluminescence (PL) peaks at around 750nm and 1.54 mu m, which could be assigned to the electron-hole recombination in silicon clusters and the intra-4f transition in Er3+, respectively. We compared annealing behaviors of Si clusters and Er3+ emission and found that Si clusters emission depends strongly upon crystallinity of Si clusters, whereas Er3+ emission is not sensitive to whether it is Si nanocrystals (nc-Si) or amorphous Si (a-Si) clusters. The erbium-doped a-SiOx:H films containing either a-Si clusters or nc-Si have the same kind of Er3+ -emitting centers. Based on these results, it is concluded that a-Si clusters can play the same role on Er3+ excitation as nc-Si. (c) 2004 Elsevier B.V. All rights reserved.

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We deduce the eight-band effective-mass Hamiltonian model for a manganese-doped ZnSe quantum sphere in the presence of the magnetic field, including the interaction between the conduction and valence bands, the spin-orbit coupling within the valence bands, the intrinsic spin Zeeman splitting, and the sp-d exchange interaction between the carriers and magnetic ion in the mean-field approximation. The size dependence of the electron and hole energy levels as well as the giant Zeeman splitting energies are studied theoretically. We find that the hole giant Zeeman splitting energies decrease with the increasing radius, smaller than that in the bulk material, and are different for different J(z) states, which are caused by the quantum confinement effect. Because the quantum sphere restrains the excited Landau states and exciton states, in the experiments we can observe directly the Zeeman splitting of basic states. At low magnetic field, the total Zeeman splitting energy increases linearly with the increasing magnetic field and saturates at modest field which is in agreement with recent experimental results. Comparing to the undoped case, the Zeeman splitting energy is 445 times larger which provides us with wide freedom to tailor the electronic structure of DMS nanocrystals for technological applications.

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Four well-resolved peaks with very narrow linewidths were found in the D-band and G'-band features of double-walled carbon nanotubes (DWNTs). This fact implies the occurrence of additional van Hove singularities (vHSs) in the joint density of states (JDOS) of DWNTs, which is consistent with theoretical calculations. According to their peak frequencies and theoretical analysis, the two outer peaks can be deduced to originate from a strong coupling between the two constituent tubes of commensurate DWNTs and the two inner peaks were curvature-related and assigned to originate from the two tubes with a weak coupling. This observation and elucidation constitute the first Raman evidence for atomic correlation and the resulting electronic structure change of the two constituent tubes in DWNTs. This result opens the possibility of predicting and modifying the electronic properties of DWNTs for their electronic applications.

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A model for scattering due to interface roughness in finite quantum wells (QWs) is developed within the framework of the Boltzmann transport equation and a simple and explicit expression between mobility limited by interface roughness scattering and barrier height is obtained. The main advantage of our model is that it does not involve complicated wavefunction calculations, and thus it is convenient for predicting the mobility in thin finite QWs. It is found that the mobility limited by interface roughness is one order of amplitude higher than the results derived by assuming an infinite barrier, for finite barrier height QWs where x = 0.3. The mobility first decreases and then flattens out as the barrier confinement increases. The experimental results may be explained with monolayers of asperity height 1-2, and a correlation length of about 33 angstrom. The calculation results are in excellent agreement with the experimental data from AlxGa1-xAs/GaAs QWs.

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The laterally confining potential of quantum dots (QDs) fabricated in semiconductor heterostructures is approximated by an elliptical two-dimensional harmonic-oscillator well or a bowl-like circular well. The energy spectrum of two interacting electrons in these potentials is calculated in the effective-mass approximation as a function of dot size and characteristic frequency of the confining potential by the exact diagonalization method. Energy level crossover is displayed according to the ratio of the characteristic frequencies of the elliptical confinement potential along the y axis and that along the x axis. Investigating the rovibrational spectrum with pair-correlation function and conditional probability distribution, we could see the violation of circular symmetry. However, there are still some symmetries left in the elliptical QDs. When the QDs are confined by a "bowl-like" potential, the removal of the degeneracy in the energy levels of QDs is found. The distribution of energy levels is different for the different heights of the barriers. (C) 2003 American Institute of Physics.

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Optical and electrical characterization of the ZnS self-organized quantum dots (QDs) embedded in ZnS by molecular beam epitaxy have been investigated using photoluminescence (PL), capacitance-voltage (C-V), and deep level transient Fourier spectroscopy (DLTFS) techniques. The temperature dependence of the free exciton emission was employed to clarify the mechanism of the PL thermal quenching processes in the ZnSe QDs. The PL experimental data are well explained by a two-step quenching process. The C-V and DLTFS techniques were used to obtain the quantitative information on the electron thermal emission from the ZnSe QDs. The correlation between the measured electron emission from the ZnSe QDs in the DLTFS and the observed electron accumulation in the C-V measurements was clearly demonstrated. The emission energy for the ground state of the ZnSe QDs was determined to be at about 120 meV below the conduction band edge of the ZnS barrier, which is in good agreement with the thermal activation energy, 130 meV, obtained by fitting the thermal quenching process of the free exciton PL peak. (C) 2003 American Institute of Physics.

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The intensity of the N K edge in electron energy-loss spectra from a GaN thin film shows a pronounced difference when the orientation of the film approaches the (0002) and (000-2) Bragg reflections, along the polar direction. This experimental result can be interpreted by the effect associated with interference between the Bloch waves of the incident electron in the GaN crystal. The theoretical calculations indicate that, at the Bragg condition of g=0002 along the Ga-N bond direction, the thickness-averaged electron current density on the N atom plane is much higher than that at g=000 (2) over bar, with a maximum as the specimen thickness is about 0.4xi(0002) (the two-beam extinction distance). The delocalization effect on the experimental spectra is also discussed. (C) 2002 American Institute of Physics.

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GaN epilayers grown by molecular beam epitaxy using NH3 as the nitrogen source were found to contain hydrogen. We further notice that the background electron concentration in GaN can be correlated with the amount of hydrogen contaminant. X-ray photoelectron spectroscopy (XPS) measurements of the N Is peak reveal that hydrogen is bound to nitrogen. This will make the corresponding Ga atom see insufficient N counterpart, as can be inferred from the XPS Ga 3d spectrum. We then think that nitrogen in the lattice terminated by hydrogen is an effective nitrogen vacancy and hence a donor accounting for the background electrons.

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A systematic study of electron cyclotron resonance (CR) in two sets of GaAs/Al0.3Ga0.7As modulation-doped quantum-well samples (well widths between 12 and 24 nm) has been carried out in magnetic fields up to 30 T. Polaron CR is the dominant transition in the region of GaAs optical phonons for the set of lightly doped samples, and the results are in good agreement with calculations that include the interaction with interface optical phonons. The results from the heavily doped set are markedly different. At low magnetic fields (below the GaAs reststrahlen region), all three samples exhibit almost identical CR which shows little effect of the polaron interaction due to screening and Pauli-principle effects. Above the GaAs LO-phonon region (B > similar to 23 T), the three samples behave very differently. For the most lightly doped sample (3 x 10(11) cm(-2)) only one transition minimum is observed, which can be explained as screened polaron CR. A sample of intermediate density (6 x 10(11) cm(-2)) shows two lines above 23 T; the higher frequency branch is indistinguishable from the positions of the single line of the low density sample. For the most heavily, doped sample (1.2 x 10(12) cm(-2)) there is no evidence of high frequency resonance, and the strong, single line observed is indistinguishable from the lower branch observed from sample with intermediate doping density. We suggest that the low frequency branch in our experiment is a magnetoplasmon resonance red-shifted by disorder, and the upper branch is single-particle-like screened polaron CR. (C) 1998 Elsevier Science B.V. All rights reserved.