First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Influence of fused interface on the optical and thermal characteristics of vertical cavity lasers

From the effective absorption coefficient of bonded interface and the relationship of interface to reflectivity at cavity mode for double bonded vertical cavity laser, it can be seen that bonded interfaces should be positioned at the null of standing wave distribution, and the thickness of interface should be less than 20 nm. Using the finite elements method, the temperature contour map of laser can be calculated. Results showed that the influence of thin interface to thermal characteristics of VCSELS is slight, while thick interface will lead to temperature increase of active region. SEM images demonstrate that hydrophobic bonding is suitable for the fabrication of the device, while hydrophilic bonding interface is unfavorable to optical and thermal properties of devices with interface thickness larger than 40 nm.

Mathematical symbols and computing methods in high dimensional biomimetic informatics and their applications

High dimensional biomimetic informatics (HDBI) is a novel theory of informatics developed in recent years. Its primary object of research is points in high dimensional Euclidean space, and its exploratory and resolving procedures are based on simple geometric computations. However, the mathematical descriptions and computing of geometric objects are inconvenient because of the characters of geometry. With the increase of the dimension and the multiformity of geometric objects, these descriptions are more complicated and prolix especially in high dimensional space. In this paper, we give some definitions and mathematical symbols, and discuss some symbolic computing methods in high dimensional space systematically from the viewpoint of HDBI. With these methods, some multi-variables problems in high dimensional space can be solved easily. Three detailed algorithms are presented as examples to show the efficiency of our symbolic computing methods: the algorithm for judging the center of a circle given three points on this circle, the algorithm for judging whether two points are on the same side of a hyperplane, and the algorithm for judging whether a point is in a simplex constructed by points in high dimensional space. Two experiments in blurred image restoration and uneven lighting image correction are presented for all these algorithms to show their good behaviors.

The growth temperatures dependence of optical and electrical properties of InN films

InN films grown on sapphire at different substrate temperatures from 550 degrees C to 700 degrees C by metalorganic chemical vapor deposition were investigated. The low-temperature GaN nucleation layer with high-temperature annealing (1100 degrees C) was used as a buffer for main InN layer growth. X-ray diffraction and Raman scattering measurements reveal that the quality of InN films can be improved by increasing the growth temperature to 600 degrees C. Further high substrate temperatures may promote the thermal decomposition of InN films and result in poor crystallinity and surface morphology. The photoluminescence and Hall measurements were employed to characterize the optical and electrical properties of InN films, which also indicates strong growth temperature dependence. The InN films grown at temperature of 600 degrees C show not only a high mobility with low carrier concentration, but also a strong infrared emission band located around 0.7 eV. For a 600 nm thick InN film grown at 600 degrees C, the Hall mobility achieves up to 938 cm(2)/Vs with electron concentration of 3.9 x 10(18) cm(-3).

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.

A mini-staged multi-stacked quantum cascade laser for improved optical and thermal performance

In this paper, a mini-staged multi-stacked quantum cascade laser structure with a designed wavelength of 4.7 mu m is presented. By introducing five 0.5 mu m thick high thermal conductivity InP interbuffer layers, the 60-stages active region core of the quantum cascade laser is divided into six equal parts. Based on simulation, this kind of quantum cascade laser with a 10 mu m ridge width gives nearly circular two-dimensional far-field distribution (FWHM = 32.8 degrees x 29 degrees) and good beam quality parameters M-2 = 1.32 x 1.31 in the fast axis (growth direction) and the slow axis (lateral direction). Due to the enhancement of lateral heat extraction through the interbuffer layers, compared to the conventional structure, a decrease of about 5-6% for the maximum temperature in the active region core of the mini-staged multi-stacked quantum cascade laser with indium-surrounded and gold-electroplated packaging profiles is obtained at all possible dissipated electrical power levels.

Optical and magnetic properties of ZnS nanoparticles doped with Mn2+

ZnS:Mn nanoparticles of the cubic zinc blende structure with the average sizes of about 3 nm were synthesized using a coprecipitation method and their optical and magnetic properties were investigated. Two emission bands were observed in doped nanoparitcles and attributed to the defect-related emission of ZnS and the Mn2+ emission, respectively. With the increase of Mn2+ concentration, the luminescence intensities of these two emission bands increased and the ZnS emission band shifted to lower energy. Based on the luminescence excitation spectra of Mn2+, the 3d(5) level structure of Mn2+ in ZnS nanoparticles is similar to that in bulk ZnS:Mn, regardless of Mn2+ concentration. Magnetic measurements showed that all the samples exhibit paramagnetic behavior and no antiferromagnetic interaction between Mn2+ ions exists, which are in contrast to bulk ZnS:Mn. (c) 2005 Elsevier B.V. All rights reserved.

Spatial variation of optical and structural properties of ELO GaN directly grown on patterned sapphire by HVPE

A 275 mu m thick GaN layer was directly grown on the SiO2-prepatterned sapphire in a home-built vertical hydride vapour phase epitaxy (HVPE) reactor. The variation of optical and structure characteristics were microscopically identified using spatially resolved cathodeluminescence and micro-Raman spectroscopy in a cross section of the thick film. The D X-0(A) line with the FWHM of 5.1 meV and etch- pit density of 9 x 10(6) cm(-2) illustrated high crystalline quality of the thick GaN epitaxial layer. Optically active regions appeared above the SiO2 masks and disappeared abruptly due to the tapered inversion domains at 210 - 230 mu m thickness. The crystalline quality was improved by increasing the thickness of the GaN/sapphire interface, but the region with a distance of 2 mu m from the top surface revealed relatively low quality due to degenerate surface reconstruction by residual gas reaction. The x-ray rocking curve for the symmetric (0 0 2) and asymmetric (1 0 2) reflections also showed good quality and a small wing tilt of the epitaxial lateral overgrowth (ELO) GaN.

Correlation between optical and structural properties of (Al,Ga)N layers grown by MOCVD

For both, (Al,Ga)N with low Al content grown on a GaN nucleation layer and (AI,Ga)N with high Al content gown on an AlN nucleation layer, the inhomogeneous distribution of the luminescence is linked to the distribution of defects, which may be due to inversion domains. In the former system, defect regions exhibit a much lower Al content than the nominal one leading to a splitting of the respective luminescence spectra. In the latter system, a domain-like growth is observed with a pyramidal surface morphology and non-radiative recombination within the domain boundaries. (c) 2007 WILEYNCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of oxidation on the optical and surface properties of AlGaN

The chemical properties of AlxGa1-xN surfaces exposed to air for different time periods are investigated by atomic force microscopy (AFM), photoluminescence (PL) measurement and X-ray photoelectron spectroscopy (XPS). PL and AFM results show that AlxGa1-xN samples exhibit different surface characteristics for different air-exposure times and Al contents. The XPS spectra of the Al 2p and Ga 2p core levels indicate that the peaks shifted slightly, from an Al-N to an Al-O bond and from a Ga-N to a Ga-O bond. All of these results show that the epilayer surface contains a large amount of Ga and Al oxides. (c) 2006 Elsevier B.V. All rights reserved.

Electronic structure and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot

We calculate the electronic structures and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot (QD) in the framework of effective-mass envelope-function theory. The variation of the electronic structures and binding energy with the QD structure parameters and the position of the impurity are studied in detail. We find that (1) acceptor impurity energy levels depend more sensitively on the size of the QD than those of a donor impurity; (2) all impurity energy levels strongly depend on the GaAs quantum well (QW) width; (3) a donor impurity in the QD has only one binding energy level except when the GaAs QW is large; (4) an acceptor impurity in the QD has two binding energy levels, which correspond to heavy- and light-hole quantum states; (5) the binding energy has a maximum value when the impurity is located below the symmetry axis along the growth direction; and (6) the binding energy has a minimum value when the impurity is located at the top corner of the QD. (c) 2006 American Institute of Physics.

Correlation between optical and electrical properties in In0.52Al0.48As/InxGa1-xAs metamorphic high-electron-mobility-transistor structures on GaAs substrates

4.2 K photoluminescence (PL) and 77 K standard Hall-effect measurements were performed for In0.52Al0.48As/InxGa1-xAs metamorphic high-electron-mobility-transistor (HEMT) structures grown on GaAs substrates with different indium contents in the InxGa1-xAs well or different Si delta-doping concentrations. It was found that electron concentrations increased with increasing PL intensity ratio of the "forbidden" transition (the second electron subband to the first heavy-hole subband) to the sum of the "allowed" transition (the first electron subband to the first heavy-hole subband) and the forbidden transition. And electron mobilities decreased with increasing product of the average full width at half maximum of allowed and forbidden transitions and the electron effective mass in the InxGa1-xAs quantum well. These results show that PL measurements are a good supplemental tool to Hall-effect measurements in optimization of the HEMT layer structure. (c) 2006 American Institute of Physics.

Electronic structure and electron g factors of HgTe quantum dots

The electronic structure and electron g factors of HgTe quantum dots are investigated, in the framework of the eight-band effective-mass approximation. It is found that the electron states of quantum spheres have aspheric properties due to the interaction between the conduction band and valence band. The highest hole states are S (l = 0) states, when the radius is smaller than 9.4 nm. the same as the lowest electron states. Thus strong luminescence from H-Te quantum dots with radius smaller than 9.4 nm has been observed (Rogach et al 2001 Phys. Statits Solidi b 224 153). The bandgap of H-Te quantum spheres is calculated and compared with earlier experimental results (Harrison et al 2000 Pure Appl. Chem. 72 295). Due to the quantum confinement effect, the bandgap of the small HgTe quantum spheres is positive. The electron g factors of HgTe quantum spheres decrease with increasing radius and are nearly 2 when the radius is very small. The electron g factors of HgTe quantum ellipsoids are also investigated. We found that as some of the three dimensions increase, the electron g factors decrease. The more the dimensions increase, the more the g factors decrease. The dimensions perpendicular to the direction of the magnetic field affect the g factors more than the other dimension.

Growth temperature effect on the optical and material properties of AlxInyGa1-x-yN epilayers grown by MOCVD

AlxInyGa1-x-yN epilayers have been grown by metalorganic chemical vapor deposition (MOCVD) at different temperatures from 800 to 870degreesC. The incorporation of indium is found to increase with decreasing growth temperature, while the incorporation of Al remains nearly constant. The optical properties of the samples have been investigated by photoluminescence (PL) and time-resolved photoluminescence (TRPL) at different temperatures. The results show that the sample grown at 820 C exhibits the best optical quality for its large PL intensity and the absence of the yellow luminescence. Furthermore the temperature-dependent PL and TRPL of the sample reveals its less exciton localization effect caused by alloy fluctuations. In the scanning electron microscopy measurement, much uniform surface morphology is found for the sample grown at 820degreesC, in good agreement with the PL results, The improvement of AlxInyGa1-x-yN quality is well correlated with the incorporation of indium into AlGaN and the possible mechanism is discussed. (C) 2002 Elsevier Science B.V. All rights reserved.

Electronic structure and transport properties of quantum rings in a magnetic field

The electronic structure of quantum rings is studied in the framework of the effective-mass theory and the two dimensional hard wall approximation. In cases of both the absence and presence of a magnetic field the electron momenta of confined states and the Coulomb energies of two electrons are given as functions of the angular momentum, inner radius, and magnetic-field strength. By comparing with experiments it is found that the width of the real confinement potential is 14 nm, much smaller than the phenomenal width. The Coulomb energy of two electrons is calculated as 11.1 meV. The quantum waveguide transport properties of Aharonov-Bohm (AB) rings are studied complementarily, and it is found that the correspondence of the positions of resonant peaks in AB rings and the momentum of confined states in closed rings is good for thin rings, representing a type of resonant tunneling.