A variational framework for spectral discretization of the density matrix in Kohn Sham density functional theory

Kohn-Sham density functional theory (KSDFT) is currently the main work-horse of quantum mechanical calculations in physics, chemistry, and materials science. From a mechanical engineering perspective, we are interested in studying the role of defects in the mechanical properties in materials. In real materials, defects are typically found at very small concentrations e.g., vacancies occur at parts per million, dislocation density in metals ranges from $10^{10} m^{-2}$ to $10^{15} m^{-2}$, and grain sizes vary from nanometers to micrometers in polycrystalline materials, etc. In order to model materials at realistic defect concentrations using DFT, we would need to work with system sizes beyond millions of atoms. Due to the cubic-scaling computational cost with respect to the number of atoms in conventional DFT implementations, such system sizes are unreachable. Since the early 1990s, there has been a huge interest in developing DFT implementations that have linear-scaling computational cost. A promising approach to achieving linear-scaling cost is to approximate the density matrix in KSDFT. The focus of this thesis is to provide a firm mathematical framework to study the convergence of these approximations. We reformulate the Kohn-Sham density functional theory as a nested variational problem in the density matrix, the electrostatic potential, and a field dual to the electron density. The corresponding functional is linear in the density matrix and thus amenable to spectral representation. Based on this reformulation, we introduce a new approximation scheme, called spectral binning, which does not require smoothing of the occupancy function and thus applies at arbitrarily low temperatures. We proof convergence of the approximate solutions with respect to spectral binning and with respect to an additional spatial discretization of the domain. For a standard one-dimensional benchmark problem, we present numerical experiments for which spectral binning exhibits excellent convergence characteristics and outperforms other linear-scaling methods.

Comparative analysis of static and switching performance of 1.2 kV commercial SiC transistors for high power density applications

This paper presents a critical comparison of static and switching performance of commercially available 1.2 kV SiC BJTs, MOSFETs and JFETs with 1.2 kV Si IGBTs. The experiments conducted are mainly focussed on investigating the temperature dependence of device performance. As an emerging commercial device, special emphasis is placed on SiC BJTs. The experimental data indicate that the SiC BJTs have relatively smaller conduction, off-state and turn-off switching losses, in comparison to the other devices. Furthermore, SiC BJTs have demonstrated much higher static current gain values in comparison to their silicon counterparts, thereby minimising driver losses. Based on the results, the suitability of SiC devices for high power density applications has been discussed. © 2013 IEEE.

APSK coded modulation schemes for nonlinear satellite channels with high power and spectral efficiency

A new class of 16-ary Amplitude Phase Shift Keying (APSK) coded modulations deemed double-ring PSK modulations best suited for (satellite) nonlinear channels is proposed. Constellation parameters optimization has been based on geometric and information-theoretic considerations. Furthermore, pre- and post-compensation techniques to reduce the nonlinearity impact have been examined. Digital timing clock and carrier phase have been derived and analyzed for a Turbo coded version of the same new modulation scheme. Finally, the performance of state-of the art Turbo coded modulation for this new 16-ary digital modulation has been investigated and compared to the known TCM schemes. It is shown that for the same coding scheme, double-ring APSK modulation outperforms classical 16-QAM and 16-PSK over a typical satellite nonlinear channel due to its intrinsic robustness against the High Power Amplifier (HPA) nonlinear characteristics. The new modulation is shown to be power- and spectrally-efficient, with interesting applications to satellite communications. © 2002 by the American Institute of Aeronautics and Astronautics, Inc.

Fabrication and excitation-power-density-dependent micro-photoluminescence of hexagonal nanopillars with a single InGaAs/GaAs quantum well

Hexagonal nanopillars with a single InGaAs/GaAs quantum well (QW) were fabricated on a GaAs (111) B substrate by selective-area metal-organic vapor phase epitaxy. The standard deviations in diameter and height of the nanopillars are about 2% and 5%, respectively. Zincblende structure and rotation twins were identified in both the GaAs and the InGaAs layers by electron diffraction. The excitation-power-density-dependent micro-photoluminescence (mu-PL) of the nanopillars was measured at 4.2, 50, 100 and 150 K. It was shown that, with increasing excitation power density, the mu-PL peak's positions shift to a higher energy, and their intensity and width increase, which were rationalized using a model that includes the effects of piezoelectricity, photon-screening and band-filling. It was also revealed that the rotation twins significantly reduce the diffusion length of the carriers in the nanopillars, compared to that in the regular semiconductors.

Enhancement of the spectral width of high-power 1.5 mu m integrated superluminescent light source by quantum well intermixing process

A novel type of integrated InGaAsP superluminescent light source was fabricated based on the tilted ridge-waveguide structure with selective-area quantum well (QW) intermixing. The bandgap structure along the length of the device was modified by impurity free vacancy diffusion QW intermixing, The spectral width was broadened from the 16 nm of the normal devices to 37 nm of the QW intermixing enhanced devices at the same output power level. High superluminescent power (210 mW) was obtained under pulsed conditions with a spectral width of 37 nm.

Enhancement of the far-field output power and the properties of the very-small-aperture lasers

We report on a VSAL structure fabricated by a 650 nm edge emitting laser diode with an Au-coated facet and an aperture size of 250 x 500 nm. The far field output power can maintain at 1 mW and the power density is 7.5 mW/mu m(2). Some properties of the VSAL including the threshold current change, the red-shift of the spectral position, and the strong relative-intensity-noise are presented. The physical mechanisms responsible for these phenomena are also discussed, which may contribute to the understanding and application of the potential device for near-field optics.

Technique for enhancing generation power density of silicon photovoltaic devices

A new type of photovoltaic system with higher generation power density has been studied in detail. The feature of the proposed system is a V-shaped structure with two polycrystalline solar cells. Compared to solar cells in a conventional approach, the V-shaped structure enhances external quantum efficiency and leads to an increase of 24% in power conversion efficiency.

Comparison of two kinds of active layers for high-power narrow-stripe distributed feedback laser diodes

Usually GaAs/AlGaAs is utilized as an active layer material in laser diodes operating in the spectral range of 800 850 nm. In this work, in addition to a traditional unstrained GaAs/AlGaAs distributed feedback (DFB) laser diode, a compressively strained InGaAlAs/AlGaAs DFB laser diode is numerically investigated in characteristic. The simulation results show that the compressively strained DFB laser diode has a lower transparency carrier density, higher gain, lower Auger recombination rate, and higher stimulated recombination rate, which lead to better a device performance, than the traditional unstrained GaAs/AlGaAs DFB laser diode.

High-power and low-threshold-current-density GaAs/AlGaAs quantum cascade lasers

We report on the realization of GaAs/AlGaAs quantum cascade lasers with an emission wavelength of 9.1 mu m above the liquid nitrogen temperature. With optimal current injection window and ridge width of 24 and 60 mu m respectively, a peak output power more than 500 mW is achieved in pulsed mode operation. A low threshold current density J(th) = 2.6 kA/cm(2) gives the devices good lasing characteristics. In a drive frequency of 1 kHz, the laser operates up to 20% duty cycle.

Temperature and power-density-dependent inter-shell energy states in InAs/GaAs quantum dots

We have investigated the evolution of exciton state filling in InAs/GaAs quantum dot (QD) structures as a function of the excitation power density by using rnicro-photoluminescence spectroscopy at different temperatures. In addition to the emission bands of exciton recombination corresponding to the atom-like S, P and D, etc. shells of QDs, it was observed that some extra states V between the S and P shells, and D' between the P and D shells appear in the spectra with increasing number of excitons occupying the QDs at a certain temperature. The emergence of these inter-shell excitonic levels is power density and temperature dependent, which is an experimental demonstration of strong exciton-exciton exchange interaction, state hybridization, and coupling of a multi-exciton system in QDs. (c) 2006 Elsevier B.V. All rights reserved.

Temperature and power-density-dependent inter-shell energy states in InAs/GaAs quantum dots

We have investigated the evolution of exciton state filling in InAs/GaAs quantum dot (QD) structures as a function of the excitation power density by using rnicro-photoluminescence spectroscopy at different temperatures. In addition to the emission bands of exciton recombination corresponding to the atom-like S, P and D, etc. shells of QDs, it was observed that some extra states V between the S and P shells, and D' between the P and D shells appear in the spectra with increasing number of excitons occupying the QDs at a certain temperature. The emergence of these inter-shell excitonic levels is power density and temperature dependent, which is an experimental demonstration of strong exciton-exciton exchange interaction, state hybridization, and coupling of a multi-exciton system in QDs. (c) 2006 Elsevier B.V. All rights reserved.

X-Band GaN Power HEMTs with Power Density of 2.23W/mm Grown on Sapphire by MOCVD

The growth,fabrication,and characterization of 0.2μm gate-length AlGaN/GaN HEMTs,with a high mobility GaN thin layer as a channel,grown on (0001) sapphire substrates by MOCVD,are described.The unintentionally doped 2.5μm thick GaN epilayers grown with the same conditions as the GaN channel have a room temperature electron mobility of 741cm2/(V·s) at an electron concentration of 1.52×1016 cm-3.The resistivity of the thick GaN buffer layer is greater than 108Ω·cm at room temperature.The 50mm HEMT wafers grown on sapphire substrates show an average sheet resistance of 440.9Ω/□ with uniformity better than 96%.Devices of 0.2μm×40μm gate periphery exhibit a maximum extrinsic transconductance of 250mS/mm and a current gain cutoff frequency of77GHz.The AlGaN/GaN HEMTs with 0.8mm gate width display a total output power of 1.78W (2.23W/mm) and a linear gain of 13.3dB at 8GHz.The power devices also show a saturated current density as high as 1.07A/mm at a gate bias of 0.5V.

Interplay effects of temperature and injection power on photoluminescence of InAs/GaAs quantum dot with high and low areal density

In this report, we have investigated the temperature and injection power dependent photoluminescence in self-assembled InAs/GaAs quantum dots (QDs) systems with low and high areal density, respectively. It was found that, for the high-density samples, state filling effect and abnormal temperature dependence were interacting. In particular, the injection power-induced variations were most obvious at the temperature interval where carriers transfer from small quantum dots (SQDs) to large quantum dots (LQDs). Such interplay effects could be explained by carrier population of SQDs relative to LQDs, which could be fitted well using a thermal carrier rate equation model. On the other hand, for the low density sample, an abnormal broadening of full width at half maximum (FWHM) was observed at the 15-100 K interval. In addition, the FWHM also broadened with increasing injection power at the whole measured temperature interval. Such peculiarities of low density QDs could be attributed to the exciton dephasing processes, which is similar to the characteristic of a single quantum dot. The compared interplay effects of high-and low-density QDs reflect the difference between an interacting and isolated QDs system.

Study of a high power density sodium polysulfide/bromine energy storage cell

Nickel catalyst supported on carbon was made by reduction of nickelous nitrate with hydrogen at high temperature. Ni/ C catalyst characterization was carried out by XRD. It was found that the crystal phase of NiS and NiS2 appeared in the impregnated catalyst. Ni/ C and Pt/ C catalysts gave high performance as the positive and negative electrodes of a sodium polysulfide/ bromine energy storage cell, respectively. The overpotentials of the positive and negative electrodes were investigated. The effect of the electrocatalyst loading and operating temperature on the charge and discharge performance of the cell was investigated. A power density of up to 0.64 W cm(-2) ( V = 1.07 V) was obtained in this energy storage cell. A cell potential efficiency of up to 88.2% was obtained when both charge and discharge current densities were 0.1 A cm(-2).