Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

Polaronic correction to the first excited electronic energy level in an anisotropic semiconductor quantum dot

Within the framework of second-order Rayleigh-Schrodinger perturbation theory, the polaronic correction to the first excited state energy of an electron in an quantum dot with anisotropic parabolic confinements is presented. Compared with isotropic confinements, anisotropic confinements will make the degeneracy of the excited states to be totally or partly lifted. On the basis of a three-dimensional Frohlich's Hamiltonian with anisotropic confinements, the first excited state properties in two-dimensional quantum dots as well as quantum wells and wires can also be easily obtained by taking special limits. Calculations show that the first excited polaronic effect can be considerable in small quantum dots.

Classical two-site fidelity and quantum phase transitions in the Ising model and the extended Hubbard model

In this Letter, the classical two-site-ground-state fidelity (CTGF) is exploited to identify quantum phase transitions (QPTs) for the transverse field Ising model (TFIM) and the one-dimensional extended Hubbard model (EHM). Our results show that the CTGF exhibits an abrupt change around the regions of criticality and can be used to identify QPTs in spin and fermionic systems. The method is especially convenient when it is connected with the density-matrix renormalization group (DMRG) algorithm. (C) 2008 Elsevier B.V. All rights reserved.

Electronic structure and optical gain of truncated InAs1-xNx/GaAs quantum dots

The shape of truncated square-based pyramid quantum dots (QDs) is similar to that of real QDs in experiments. The electronic band structures and optical gain of InAs1-xNx/GaAs QDs are calculated by using the 10-band k.p model, and the strain is calculated by the valence force field (VFF) method. When the top part of the QD is truncated, greater truncation corresponds to a flatter shape of the QD. The truncation changes the strain distribution and the confinement in the z direction. A flatter QD has a greater C1-HH1 transition energy, greater transition matrix element, less detrimental effect of higher excited transition, and higher saturation gain and differential gain. The trade-off between these properties must be considered. From our results, a truncated QD with half of its top part removed has better overall performance. This can provide guidance to growing QDs in experiments in which the proper growing conditions can be controlled to achieve required properties. (C) 2009 Elsevier Ltd. All rights reserved.

Confinement factor and absorption loss of AlInGaN based laser diodes emitting from ultraviolet to green

Confinement factor and absorption loss of AlInGaN based multiquantum well laser diodes (LDs) were investigated by numerical simulation based on a two-dimensional waveguide model. The simulation results indicate that an increased ridge height of the waveguide structure can enhance the lateral optical confinement and reduce the threshold current. For 405 nm violet LDs, the effects of p-AlGaN cladding layer composition and thickness on confinement factor and absorption loss were analyzed. The experimental results are in good agreement with the simulation analysis. Compared to violet LD, the confinement factors of 450 nm blue LD and 530 nm green LD were much lower. Using InGaN as waveguide layers that has higher refractive index than GaN will effectively enhance the optical confinement for blue and green LDs. The LDs based on nonpolar substrate allow for thick well layers and will increase the confinement factor several times. Furthermore, the confinement factor is less sensitive to alloys composition of waveguide and cladding layers, being an advantage especially important for ultraviolet and green LDs.

Linear Rashba Model of a Hydrogenic Donor Impurity in GaAs/GaAlAs Quantum Wells

The Rashba spin-orbit splitting of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells is investigated theoretically in the framework of effective-mass envelope function theory. The Rashba effect near the interface between GaAs and GaAlAs is assumed to be a linear relation with the distance from the quantum well side. We find that the splitting energy of the excited state is larger and less dependent on the position of the impurity than that of the ground state. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices.

Geometrical-confinement effects on two electrons in elliptical quantum dots

The effects of the geometrical shape on two electrons confined in a two-dimensional parabolic quantum dot and subjected to an external uniform magnetic field have been calculated using a variational-perturbation method based on a direct construction of trial wave functions. The calculations show that both the energy levels and the spin transition of two electrons in elliptical quantum dots are dramatically influenced by the shape of the dots. The ground states with total spin S=0 and S=1 are affected greatly by changing the magnetic field and the geometrical confinement. The quantum behavior of elliptical quantum dots show some relation to that of laterally coupled quantum dots. For a special geometric configuration of the confinement omega(y)/omega(x)=2.0, we encounter a characteristic magnetic field at which spin singlet-triplet crossover occurs. (c) 2007 American Institute of Physics.

Nonlinear Rashba model and spin relaxation in quantum wells

We find that the Rashba spin splitting is intrinsically a nonlinear function of the momentum, and the linear Rashba model may overestimate it significantly, especially in narrow-gap semiconductors. A nonlinear Rashba model is proposed, which is in good agreement with the numerical results from the eight-band k center dot p theory. Using this model, we find pronounced suppression of the D'yakonov-Perel' spin relaxation rate at large electron densities, and a nonmonotonic dependence of the resonance peak position of the electron spin lifetime on the electron density in [111]-oriented quantum wells, both in qualitative disagreement with the predictions of the linear Rashba model.

Ground-state properties of an artificial molecule: a simple model calculation for the double quantum dot

The ground state of a double quantum-dot structure is studied by a simplified Anderson-type model. Numerical calculations reveal that the ground-state level of this artificial molecule increases with the increasing single particle level of the dot, and also increases with the decreasing transfer integrals. We show the staircase feature of the electron occupation and the properties of the ground-state eigenvector by varying the;single particle level of the dot.

Self-heating effect in 1.3 mu m p-doped InAs/GaAs quantum dot vertical cavity surface emitting lasers

The self-heating effect in 1.3 mu m p-doped InAs/GaAs quantum dot (QD) vertical cavity surface emitting lasers (VCSELs) has been investigated using a self-consistent theoretical model. Good agreement is obtained between theoretical analysis and experimental results under pulsed operation. The results show that in p-doped QD VCSELs, the output power is significantly influenced by self-heating. About 60% of output power is limited by self-heating in a device with oxide aperture of 5x6 mu m(2). This value reduces to 55% and 48%, respectively, as the oxide aperture increases to 7x8 and 15x15 mu m(2). The temperature increase in the active region and injection efficiency of the QDs are calculated and discussed based on the different oxide aperture areas and duty cycle.

Temperature dependent photoluminescence of an In(Ga)As/GaAs quantum dot system with different areal density

We have systematically studied the temperature dependent photoluminescence of a self-assembled In(Ga)As/GaAs quantum dot (QD) system with different areal densities from similar to 10(9) to similar to 10(11) cm(-2). Different carrier channels are revealed experimentally and confirmed theoretically via a modified carrier equation model considering a new carrier transfer channel, i.e. continuum states ( CS). The wetting layer is demonstrated to be the carrier quenching channel for the low-density QDs but the carrier transfer channel for the high-density QDs. In particular, for the InGaAs/GaAs QDs with a medium density of similar to 10(10) cm(-2), the CS is verified to be an additional carrier transfer channel in the low temperature regime of 10-60 K, which is studied in detail via our models. The possible carrier channels that act on different temperature regimes are further discussed, and it is demonstrated that density is not a crucial factor in determining the carrier lateral coupling strength.

SIMULATION OF LATERAL CONFINEMENT IN VERY NARROW CHANNELS

A theoretical study is presented of the lateral confinement potential (CP) in the very narrow mesa channels fabricated in the conventional two-dimensional (2D) electron gas in GaAs-AlxGa1-xAs heterostructures. The ID electronic structures are calculated in the framework of the confinement potential: V(x) = m* omega0(2)x2/2 for Absolute value of x models consisting of flat bottoms and soft walls are more realistic than this complex potential. The experimental result for a wire of W(str) = 250 nm cannot be explained within the composite-well model including these two cases. Thus how to explain the experiment for this wire remains an open question.

COHERENT MODEL FOR RESONANT-TUNNELING OF ELECTRONS IN DOUBLE-QUANTUM WELLS UNDER ELECTRIC-FIELDS

Taking the inhomogenous broadening of the electron energy levels into account, a coherent model of the resonant tunneling (RT) of electrons in double quantum wells is presented. The validity of the model is confirmed with the experiments [M. Nido et al., Proc. SPIE 1268, 177 (1990)], and shows that the tunneling process can be explained by the simple coherent theory even in the presence of the carrier scattering. We have discussed the dependence of resonant tunneling on the barrier thickness L(B) by introducing the contrast ratio LAMBDA and the full width at half depth of the RT valley, and found that LAMBDA first increases with increasing barrier thickness, reaches a maximum, and then decreases with a further increase of L(B), in striking contrast to the Fabry-Perot model where a monotonic increase of the peak-to-valley ratio is predicted. We attribute the reduction of LAMBDA with large L(B) to the energy broadening resulting from the carrier scattering. A monotonic decrease of the full width at half depth of the RT valley with an increase of L(R) is also found.

GAAS/GAALAS GRADED INDEX SEPARATE CONFINEMENT SINGLE QUANTUM-WELL SINGLE-MODE WAVE-GUIDE ELECTROABSORPTION LIGHT-MODULATOR

A GaAs/GaAlAs graded-index separate confinement single quantum well heterostructure single-mode ridge waveguide electroabsorption modulator was fabricated and investigated. For the modulator with a quantum well width of 100 angstrom and device length of 700-mu-m, an on/off ratio of 29.7 dB and estimated absorption insertion loss of 3 dB were obtained for TE polarised light with wavelength 8650 angstrom, and for TM polarisation the on/off ratio was 28.5 dB. With a switching voltage of 1 V, an on/off ratio of 15 dB was achieved. Photocurrent spectra exhibited a red shift of 600 angstrom of the absorption edge when the voltage applied to the PIN diode was varied from 0.5 to -7 V. The corresponding shift of the room temperature exciton peak energy was 96 meV.