Extracting Ramachandran torsional angle distributions from 2D NMR data using Tikhonov regularization /

Solid state nuclear magnetic resonance (NMR) spectroscopy is a powerful technique for studying structural and dynamical properties of disordered and partially ordered materials, such as glasses, polymers, liquid crystals, and biological materials. In particular, twodimensional( 2D) NMR methods such as ^^C-^^C correlation spectroscopy under the magicangle- spinning (MAS) conditions have been used to measure structural constraints on the secondary structure of proteins and polypeptides. Amyloid fibrils implicated in a broad class of diseases such as Alzheimer's are known to contain a particular repeating structural motif, called a /5-sheet. However, the details of such structures are poorly understood, primarily because the structural constraints extracted from the 2D NMR data in the form of the so-called Ramachandran (backbone torsion) angle distributions, g{^,'4)), are strongly model-dependent. Inverse theory methods are used to extract Ramachandran angle distributions from a set of 2D MAS and constant-time double-quantum-filtered dipolar recoupling (CTDQFD) data. This is a vastly underdetermined problem, and the stability of the inverse mapping is problematic. Tikhonov regularization is a well-known method of improving the stability of the inverse; in this work it is extended to use a new regularization functional based on the Laplacian rather than on the norm of the function itself. In this way, one makes use of the inherently two-dimensional nature of the underlying Ramachandran maps. In addition, a modification of the existing numerical procedure is performed, as appropriate for an underdetermined inverse problem. Stability of the algorithm with respect to the signal-to-noise (S/N) ratio is examined using a simulated data set. The results show excellent convergence to the true angle distribution function g{(j),ii) for the S/N ratio above 100.

Vertically coupled quantum dots in the local spin-density functional theory

We have investigated the structure of double quantum dots vertically coupled at zero magnetic field within local-spin-density functional theory. The dots are identical and have a finite width, and the whole system is axially symmetric. We first discuss the effect of thickness on the addition spectrum of one single dot. Next we describe the structure of coupled dots as a function of the interdot distance for different electron numbers. Addition spectra, Hund's rule, and molecular-type configurations are discussed. It is shown that self-interaction corrections to the density-functional results do not play a very important role in the calculated addition spectra

Spin-orbit effects in GaAs quantum wells: Interplay between Rashba, Dresselhaus, and Zeeman interactions

The interplay between Rashba, Dresselhaus, and Zeeman interactions in a quantum well submitted to an external magnetic field is studied by means of an accurate analytical solution of the Hamiltonian, including electron-electron interactions in a sum-rule approach. This solution allows us to discuss the influence of the spin-orbit coupling on some relevant quantities that have been measured in inelastic light scattering and electron-spin resonance experiments on quantum wells. In particular, we have evaluated the spin-orbit contribution to the spin splitting of the Landau levels and to the splitting of charge- and spin-density excitations. We also discuss how the spin-orbit effects change if the applied magnetic field is tilted with respect to the direction perpendicular to the quantum well.

Spin-orbit effects in GaAs quantum wells: Interplay between Rashba, Dresselhaus, and Zeeman interactions

The interplay between Rashba, Dresselhaus, and Zeeman interactions in a quantum well submitted to an external magnetic field is studied by means of an accurate analytical solution of the Hamiltonian, including electron-electron interactions in a sum-rule approach. This solution allows us to discuss the influence of the spin-orbit coupling on some relevant quantities that have been measured in inelastic light scattering and electron-spin resonance experiments on quantum wells. In particular, we have evaluated the spin-orbit contribution to the spin splitting of the Landau levels and to the splitting of charge- and spin-density excitations. We also discuss how the spin-orbit effects change if the applied magnetic field is tilted with respect to the direction perpendicular to the quantum well.

Magneto-intersubband oscillations in triple quantum wells

We present magnetotransport studies of high-density triple quantum well samples with different barrier widths. Because of electron transitions between three occupied 2D subbands, the magneto-resistance shows magneto-intersubband oscillations whose periodicity is determined by the subband separation energies. Temperature-dependent measurements allow us to extract quantum lifetime of electrons. A theoretical consideration of the observed phenomenon is also presented. (C) 2009 Elsevier B.V. All rights reserved.

PL spectroscopy of Fermi electrons in regime of the quantum Hall effect

The influence of the interlayer coupling on formation of the quantized Hall phase at the filling factor v = 2 was studied in the multilayer GaAs/AlGaAs heterostructures The disorder broaden Gaussian photoluminescence line due to the localized electrons was found in the quantized Hall phase of the isolated multi-quantum well structure On the other hand. the quantized Hall phase of the weakly-coupled multilayers emitted an asymmetrical line similar to that one observed in the metallic electron systems. We demonstrated that the observed asymmetry indicates a formation of the Fermi Surface in the quantized Hall phase of the multilayer electron system due to the interlayer peicolation. A sharp decrease of the single-particle scattering time associated with the extended states oil the Fermi surface was observed at the filling factor v = 2. (C) 2009 Elsevier B.V All rights reserved

Solução quântica para o poço duplo quadrado unidimensional assimétrico

Poços de potenciais quadrados têm sido bastante explorados, tanto do ponto de vista de aplicação como introdução didática à mecânica quântica. Existem bem poucos potenciais desse tipo que são tratados analiticamente na literatura, embora várias geometrias envolvendo esses poços de potenciais possam ser construídas. Nesse trabalho estudamos o poço duplo quadrado unidimensional assimétrico que possui potencial para uma variedade de aplicações, por exemplo, o aprisionamento atômico devido à diferença de profundidades entre poços vizinhos. As funções de onda e autovalores de energia são determinados explicitamente para um caso ressonante e outro não ressonante.

Quantization rules for bound states in quantum wells

An algebraic reformulation of the Bohr-Sommerfeld (BS) quantization rule is suggested and applied to the study of bound states in one-dimensional quantum wells. The energies obtained with the present quantization rule are compared to those obtained with the usual BS and WKB quantization rules and with the exact solution of the Schrodinger equation. We find that, in diverse cases of physical interest in molecular physics, the present quantization rule not only yields a good approximation to the exact solution of the Schrodinger equation, but yields more precise energies than those obtained with the usual BS and/or WKB quantization rules. Among the examples considered numerically are the Poeschl-Teller potential and several anharmonic oscillator potentials. which simulate molecular vibrational spectra and the problem of an isolated quantum well structure subject to an external electric field.

Reply to comment on 'Quantization rules for bound states in quantum wells'

In this reply to the comment on 'Quantization rules for bound states in quantum wells' we point out some interesting differences between the supersymmetric Wentzel-Kramers-Brillouin (WKB) quantization rule and a matrix generalization of usual WKB (mWKB) and Bohr-Sommerfeld (mBS) quantization rules suggested by us. There are certain advantages in each of the supersymmetric WKB (SWKB), mWKB and mBS quantization rules. Depending on the quantum well, one of these could be more useful than the other and it is premature to claim unconditional superiority of SWKB over mWKB and mBS quantization rules.

Optical and structural properties of GaAs/GaInP quantum wells grown by Chemical Beam Epitaxy

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Optical characterization of cubic AlGaN/GaN quantum wells

Cubic phase group III-nitrides were grown using RF plasma assisted Molecular Beam Epitaxy on GaAs (001) substrates. High-resolution X-ray diffraction, photoluminescence, cathodoluminescence and photoreflectance measurements were employed to characterize the structural and optical properties of GaN/AlxGa1-xN Multi Quantum Well (MQW) structures, in which both Aluminum content and well widths were varied. The observed quantized states are in agreement with first-principles based theoretical calculations.

Optical properties of remotely doped parabolic quantum wells

This work is intended to report on optical measurements in a parabolic quantum well with a two dimensional-three dimensional electron gas. Photoluminescence results show broad spectra which are related to emission involving several subbands on conduction band with the fundamental level of the valence band. This assumption is based on the behavior of the PL peak position and the full width at half maximum in the function of the incident power intensity. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Magnetic-field and confinement effects on the effective Land, g factor in AlxGa1-xAs parabolic quantum wells

The magnetic-field and confinement effects on the Land, factor in AlxGa1-xAs parabolic quantum wells under magnetic fields applied parallel or perpendicular to the growth direction are theoretically studied. Calculations are performed in the limit of low temperatures and low electron density in the heterostructure. The g factor is obtained by taking into account the effects of non-parabolicity and anisotropy of the conduction band through the 2 x 2 Ogg-McCombe Hamiltonian, and by including the cubic Dresselhaus spin-orbit term. A simple formula describing the magnetic-field dependence of the effective Land, factor is analytically derived by using the Rayleigh-Schrodinger perturbation theory, and it is found in good agreement with previous experimental studies devoted to understand the behavior of the g factor, as a function of an applied magnetic field, in semiconductor heterostructures. Present numerical results for the effective Land, factor are shown as functions of the quantum-well parameters and magnetic-field strength, and compared with available experimental measurements.

Anisotropy of the effective Lande factor in AlxGa1-x As parabolic quantum wells under applied magnetic fields

The anisotropy of the effective Lande factor in Al(x)Gal(1-x)As parabolic quantum wells under magnetic fields is theoretically investigated. The non-parabolicity and anisotropy of the conduction band are taken into account through the Ogg-McCombe Hamiltonian together with the cubic Dresselhaus spin-orbit term. The calculated effective g factor is larger when the magnetic field is applied along the growth direction. As the well widens, its anisotropy increases sharply and then decreases slowly. For the considered field strengths, the anisotropy is maximum for a well width similar to 50 angstrom. Moreover, this anisotropy increases with the field strength and the maximum value of the aluminum concentration within the quantum well. (C) 2010 Elsevier B.V. All rights reserved.

New results on bound excitons in quantum wells

The formation of bound excitons (BE) is investigated for a GaAs/GaAlAs multiple quantum well (QW) system. The photoluminescence (PL) spectra are analysed as a function of the excitation energy. It was found that the carriers photogeneration, either in the barrier or directly in the well, do not play an important role on the BE formation. We conclude that defects localized at interfaces are ionized by of capture charges which in turn bound the free exciton (FE).