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.

Determination of the relative permittivity of the AlGaN barrier layer in strained AlGaN/GaN heterostructures

Using the measured capacitance-voltage curves and the photocurrent spectrum obtained from the Ni Schottky contact on a strained Al0.3Ga0.7N/GaN heterostructure, the value of the relative permittivity of the AlGaN barrier layer was analysed and calculated by self-consistently solving Schrodinger's and Poisson's equations. It is shown that the calculated values of the relative permittivity are different from those formerly reported, and reverse biasing the Ni Schottky contact has an influence on the value of the relative permittivity. As the reverse bias increases from 0 V to - 3 V, the value of the relative permittivity decreases from 7.184 to 7.093.

Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.

Spin states in InAs/AlSb/GaSb semiconductor quantum wells

We investigate theoretically the spin states in InAs/AlSb/GaSb broken-gap quantum wells by solving the Kane model and the Poisson equation self-consistently. The spin states in InAs/AlSb/GaSb quantum wells are quite different from those obtained by the single-band Rashba model due to the electron-hole hybridization. The Rashba spin splitting of the lowest conduction subband shows an oscillating behavior. The D'yakonov-Perel' spin-relaxation time shows several peaks with increasing the Fermi wave vector. By inserting an AlSb barrier between the InAs and GaSb layers, the hybridization can be greatly reduced. Consequently, the spin orientation, the spin splitting, and the D'yakonov-Perel' spin-relaxation time can be tuned significantly by changing the thickness of the AlSb barrier.

Properties of AlyGa1-yN/AlxGa1-xN/AlN/GaN Double-Barrier High Electron Mobility Transistor Structure

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).

Dyakonov-Perel spin relaxation in InSb/AlxIn(1-x)Sb quantum wells

We investigate theoretically the Dyakonov-Perel spin relaxation time by solving the eight-band Kane model and Poisson equation self-consistently. Our results show distinct behavior with the single-band model due to the anomalous spin-orbit interactions in narrow band-gap semiconductors, and agree well with the experiment values reported in recent experiment [K. L. Litvinenko et al., New J. Phys. 8, 49 (2006)]. We find a strong resonant enhancement of the spin relaxation time appears for spin align along [1 (1) over bar0] at a certain electron density at 4 K. This resonant peak is smeared out with increasing the temperature.

Dislocation scattering in a two-dimensional electron gas of an AlxGa1-xN/GaN heterostructure

The theoretical electron mobility limited by dislocation scattering of a two-dimensional electron gas confined near the interface of an AlxGa1-xN/GaN heterostructure is calculated. The accurate wave functions and electron distributions of the three lowest subbands for a typical structure are obtained by solving the Schrodinger and Poisson equations self-consistently. Based on the model of treating dislocation as a charged line, a simple scattering potential, a square-well potential, is utilized. The estimated mobility suggests that such a choice can simplify the calculation without introducing significant deviation from experimental data. It is also found that the dislocation scattering dominates both the low- and moderate-temperature mobilities and accounts for the nearly flattening-out behavior with increasing temperature. To clarify the role of dislocation scattering all standard scattering mechanisms are included in the calculation.

Photoluminescence investigation of two-dimensional electron gas in an undoped AlxGa1-xN/GaN heterostructure

Low-temperature photoluminescence measurement is performed on an undoped AlxGa1-xN/GaN heterostructure. Temperature-dependent Hall mobility confirms the formation of two-dimensional electron gas (2DEG) near the heterointerface. A weak photoluminescence (PL) peak with the energy of similar to 79meV lower than the free exciton (FE) emission of bulk GaN is related to the radiative recombination between electrons confined in the triangular well and the holes near the flat-band region of GaN. Its identification is supported by the solution of coupled one-dimensional Poisson and Schrodinger equations. When the temperature increases, the red shift of the 2DEG related emission peak is slower than that of the FE peak. The enhanced screening effect coming from the increasing 2DEG concentration and the varying electron distribution at two lowest subbands as a function of temperature account for such behaviour.

Theoretical analysis of gate voltage-controlled subband states in an AlxGa1-xN/GaN heterostructure

The subband structure and inter-subband transition as a function of gate voltage are determined by solving the Schrodinger and Poisson equations self-consistently in an AlxGa1-xN/GaN heterostructure. Different aluminum mole fraction and thickness of AlxGa1-xN barrier are considered. Calculation results show that energy difference between the first and second subband covers a wide range (from several tens to hundreds milli-electron volt) by applying different gate voltage, which corresponds to the midinfrared and long-wave infrared wavelength scope. Furthermore, such a modulation on the subband transition energy is much more pronounced for the structure with thin barrier. When the applied positive gate voltage is increased, the triangle well formed at the interface turns to be deeper and narrower, which enhances the confinement for electrons. As a result, the overlap between electron wave function at two subbands increases, and thus the optical intersubband transition also enhances its intensity. This tendency is in good agreement with the available data in the literature. (c) 2005 Elsevier B.V. All rights reserved.

Concentration effect of Mn2+ on the photoluminescence of ZnS : Mn nanocrystals

Mn-doped ZnS nanocrystals of about 3 nm diameter were synthesized by a wet chemical method. X-ray diffraction (XRD) measurements showed that the nanocrystals have the structure of cubic zinc blende. The broadening of the XRD lines is indicative of nanomaterials. Room temperature photoluminescence (PL) spectrum of the undoped sample only exhibited a defected-related blue emission band. But for the doped samples, an orange emission from the Mn2+ T-4(1)-(6)A(1) transition was also observed, apart from the blue emission. The peak position (600 nm) of the Mn2+ emission was shifted to longer wavelength compared to that (584 nm) of bulk ZnS:Mn. With the increase of the Mn2+ concentration, the PL of ZnS:Mn was significantly enhanced. The concentration quenching effect was not observed in our experiments. Such PL phenomena were attributed to the absence of Mn2+ pairs in a single ZnS:Mn nanocrystal, considering the nonradiative energy transfer between Mn2+ ions based on the Poisson approximation. (c) 2005 Elsevier B.V. All rights reserved.

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.

Full counting statistics of transport through two-channel Coulomb blockade systems

A mesoscopic Coulomb blockade system with two transport channels is studied in terms of full counting statistics. It is found that the shot noise and skewness are crucially affected by the quantum mechanical interference. In particular, the super-Poisson behavior can be induced as a consequence of constructive interference, and can be understood by the formation of effective fast-and-slow transport channels. Dephasing and finite temperature effects are carried out together with physical interpretations.

Observations on subband electron properties in In0.65Ga0.35As/In0.52Al0.48As MM-HEMT with Si delta-doped on the barriers

Magneto-transport measurements have been carried out on a Si delta-doped In0.65Ga0.35As/In0.52Al0.48As metamorphic high-electron-mobility transistor with InP substrate in a temperature range between 1.5 and 60 K under magnetic field up to 13 T. We studied the Shubnikov-de Haas (SdH) effect and the Hall effect for the In0.65Ga0.35As/In0.52Al0.48As single quantum well occupied by two subbands and obtained the electron concentration and energy levels respectively. We solve the Schrodinger-Kohn-Sham equation in conjunction with the Poisson equation self-consistently and obtain the configuration of conduction band, the distribution of carriers concentration, the energy level of every subband and the Fermi energy. The calculational results are well consistent with the results of experiments. Both experimental and calculational results indicate that almost all of the delta-doped electrons transfer into the quantum well in the temperature range between 1.5 and 60 K.

Self-consistent analysis of double-delta-doped InAlAs/InGaAs/InP HEMTs

We have carried out a theoretical study of double-delta-doped InAlAs/InGaAs/InP high electron mobility transistor (HEMT) by means of the finite differential method. The electronic states in the quantum well of the HEMT are calculated self-consistently. Instead of boundary conditions, initial conditions are used to solve the Poisson equation. The concentration of two-dimensional electron gas (2DEG) and its distribution in the HEMT have been obtained. By changing the doping density of upper and lower impurity layers we find that the 2DEG concentration confined in the channel is greatly affected by these two doping layers. But the electrons depleted by the Schottky contact are hardly affected by the lower impurity layer. It is only related to the doping density of upper impurity layer. This means that we can deal with the doping concentrations of the two impurity layers and optimize them separately. Considering the sheet concentration and the mobility of the electrons in the channel, the optimized doping densities are found to be 5 x 10(12) and 3 x 10(12) cm(-2) for the upper and lower impurity layers, respectively, in the double-delta-doped InAlAs/InGaAs/InP HEMTs.

A model for scattering due to interface roughness in finite quantum wells

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.