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Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot
We study the effect of an external electric field on an exciton bound to an ionized donor (D{sup +}, X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D{sup +}, X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E{sub 0} − αf{sup 2}) using the energy without electric field E{sub 0} and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D{sup +}, X) varies proportionally to R{sup 3.5} and follows an ordering α{sub D{sup 0}}<α{sub X}<α{sub (D{sup +},X)}. The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field.
Detection of miniband formation in strain-balanced InGaAs/GaAsP quantum well solar cells by using a piezoelectric photothermal spectroscopy
To investigate the effect of the miniband formation on the optical absorption spectrum, we adopted two non-destructive methodologies of piezoelectric photothermal (PPT) and photoreflectance (PR) spectroscopies for strain-balanced InGaAs/GaAsP multiple quantum-well (MQW) and superlattice (SL) structures inserted GaAs p-i-n solar cells. Because the barrier widths of the SL sample were very thin, miniband formations caused by coupling the wave functions between adjacent wells were expected. From PR measurements, a critical energy corresponding to the inter-subband transition between first-order electron and hole subbands was estimated for MQW sample, whereas two critical energies corresponding to the mini-Brillouin-zone center (Γ) and edge (π) were obtained for SL sample. The miniband width was calculated to be 19 meV on the basis of the energy difference between Γ and π. This coincided with the value of 16 meV calculated using the simple Kronig–Penney potential models. The obtained PPT spectrum for the SL sample was decomposed into the excitonic absorption and inter-miniband transition components. The latter component was expressed using the arcsine-like signal rise corresponding to the Γ point in the mini-Brillouin zone that was enhanced by the Sommerfeld factor. The usefulness of the PPT methodology for investigating the inserted MQW and/or SL structure inserted solar cells is clearly demonstrated.
Simple model of a coherent molecular photocell
Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device. A model for such a molecular photocell is presented that minimizes the complexity of the problem while providing a non-trivial description of the device mechanism. In particular, the role of the molecule in the photocell is investigated. It is described within the Hückel method and the source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] is used to eliminate the contacts in favor of complex-valued potentials. Furthermore, the photons are explicitly incorporated into the model through a second-quantized field. This facilitates the description of the photon absorption process with a stationary state calculation, where eigenvalues and eigenvectors are determined. The model developed is applied to various generic molecular photocells.
Constraining quantum collapse inflationary models with CMB data
The hypothesis of the self-induced collapse of the inflaton wave function was proposed as responsible for the emergence of inhomogeneity and anisotropy at all scales. This proposal was studied within an almost de Sitter space-time approximation for the background, which led to a perfect scale-invariant power spectrum, and also for a quasi-de Sitter background, which allows to distinguish departures from the standard approach due to the inclusion of the collapse hypothesis. In this work we perform a Bayesian model comparison for two different choices of the self-induced collapse in a full quasi-de Sitter expansion scenario. In particular, we analyze the possibility of detecting the imprint of these collapse schemes at low multipoles of the anisotropy temperature power spectrum of the Cosmic Microwave Background (CMB) using the most recent data provided by the Planck Collaboration. Our results show that one of the two collapse schemes analyzed provides the same Bayesian evidence of the minimal standard cosmological model ΛCDM, while the other scenario is weakly disfavoured with respect to the standard cosmology.
Asymmetric angular dependence of spin-transfer torques in CoFe/Mg-B-O/CoFe magnetic tunnel junctions
Using a first-principles noncollinear wave-function-matching method, we studied the spin-transfer torques (STTs) in CoFe/Mg-B-O/CoFe(001) magnetic tunnel junctions (MTJs), where three different types of B-doped MgO in the spacer are considered, including B atoms replacing Mg atoms (Mg{sub 3}BO{sub 4}), B atoms replacing O atoms (Mg{sub 4}BO{sub 3}), and B atoms occupying interstitial positions (Mg{sub 4}BO{sub 4}) in MgO. A strong asymmetric angular dependence of STT can be obtained both in ballistic CoFe/Mg{sub 3}BO{sub 4} and CoFe/Mg{sub 4}BO{sub 4} based MTJs, whereas a nearly symmetric STT curve is observed in the junctions based on CoFe/Mg{sub 4}BO{sub 3}. Furthermore, the asymmetry of the angular dependence of STT can be suppressed significantly by the disorder of B distribution. Such skewness of STTs in the CoFe/Mg-B-O/CoFe MTJs could be attributed to the interfacial resonance states induced by the B diffusion into MgO spacer.
Effect of strongly coupled plasma on photoionization cross section
The effect of strongly coupled plasma on the ground state photoionization cross section is studied. In the non relativistic dipole approximation, cross section is evaluated from bound-free transition matrix element. The bound and free state wave functions are obtained by solving the radial Schrodinger equation with appropriate plasma potential. We have used ion sphere potential (ISP) to incorporate the plasma effects in atomic structure calculation. This potential includes the effect of static plasma screening on nuclear charge as well as the effect of confinement due to the neighbouring ions. With ISP, the radial equation is solved using Shooting method approach for hydrogen like ions (Li{sup +2}, C{sup +5}, Al{sup +12}) and lithium like ions (C{sup +3}, O{sup +5}). The effect of strong screening and confinement is manifested as confinement resonances near the ionization threshold for both kinds of ions. The confinement resonances are very much dependent on the edge of the confining potential and die out as the plasma density is increased. Plasma effect also results in appearance of Cooper minimum in lithium like ions, which was not present in case of free lithium like ions. With increasing density the position of Cooper minimum shifts towards higher photoelectron energy. The same behaviour is also true for weakly coupled plasma where plasma effect is modelled by Debye-Huckel potential.
Asymmetries of various P- and T-parities in angular distributions of products of cold-polarized-neutron-induced binary and ternary fission of oriented nuclei and T-invariance
It is shown that a quantum system whose Hamiltonian is independent of time is T -invariant if this Hamiltonian contains only those terms that do not change sign upon time reversal. It is also shown that the coincidence of the amplitudes for multistep direct and statistical nuclear reactions with the timereversed amplitudes for the reactions being studied is a condition that ensures the T -invariance of the amplitudes in question, the transition from the original amplitudes to their time-reversed counterparts being accomplished, first, upon introducing the inverse-reactionmatrices T instead of the original-reaction matrix T and, second, upon replacing the wave functions for the initial, final, and intermediate states of the system by the respective time-reversed functions. It is found that the T -even (T -odd) asymmetries in cross sections for nuclear reactions stem from the interference between the amplitudes characterizing these reactions and having identical (opposite) T -parities. It is shown that the T -invariance condition for the above T -even (T -odd) asymmetries is related to the conservation of (change in) the sign of these asymmetries upon going over from original to inverse nuclear reactions. Mechanisms underlying the appearance of possible T -even and T-odd asymmetries in the cross sections for the cold-polarizedneutron- induced binary and ternary fission of oriented target nuclei are analyzed for the case of employing T -invariant Hamiltonians for the systems under study. It is also shown that the asymmetries in question satisfy the T -invariance condition if the reactions being considered have a sequential multistep statistical character. It is concluded that T -invariance is violated in the limiting case where, in ternary nuclear fission, the emission of a light third particle froma fissile compound nucleus formed upon incident-neutron capture by a target nucleus and its separation to two fission fragments are simultaneous events.
SOLVING THE NON-BORN-OPPENHEIMER SCHROeDINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES
Highly accurate wave functions of the ground and electronic (1s {sigma}{sub g} and 3d {sigma}{sub g}), vibrational (v = 0-15 for 1s {sigma}{sub g} and v = 0-8 for 3d {sigma}{sub g}), and rotational (L = 0-6: {sup 1} S, {sup 3} P, {sup 1} D, {sup 3} F, {sup 1} G, {sup 3} H, and {sup 1} I) excited states of the hydrogen molecular ion were obtained by solving the non-Born-Oppenheimer (non-BO) Schroedinger equation using the free complement (FC) method. The vibronic states belonging to the electronic excited state 3d {sigma}{sub g} are embedded in the continuum of the dissociation, H(1s) + H{sup +}. Nevertheless, they exist as physical bound states that have negligible coupling with the continuum. The complex scaled Hamiltonian was employed to analyze the bound and/or resonance natures of the obtained eigenstates, and a new resonance state appeared between the above two electronic states. We numerically proved that the FC method is a reliable theoretical tool for investigating non-BO quantum effects, and it should be available for various studies of hydrogen-related space chemistry and low-temperature physics.
What dynamics can be expected for mixed states in two-slit experiments?
Weak-measurement-based experiments (Kocsis et al., 2011) have shown that, at least for pure states, the average evolution of independent photons in Young’s two-slit experiment is in compliance with the trajectories prescribed by the Bohmian formulation of quantum mechanics. But, what happens if the same experiment is repeated assuming that the wave function associated with each particle is different, i.e., in the case of mixed (incoherent) states? This question is investigated here by means of two alternative numerical simulations of Young’s experiment, purposely devised to be easily implemented and tested in the laboratory. Contrary to what could be expected a priori, it is found that even for conditions of maximal mixedness or incoherence (total lack of interference fringes), experimental data will render a puzzling and challenging outcome: the average particle trajectories will still display features analogous to those for pure states, i.e., independently of how mixedness arises, the associated dynamics is influenced by both slits at the same time. Physically this simply means that weak measurements are not able to discriminate how mixedness arises in the experiment, since they only provide information about the averaged system dynamics. - Highlights: • The dynamics associated with mixture states in investigated by means of two simple Young’s two-slit models. • The models are prepared to be easily implemented and tested in the laboratory by means of weak measurements. • Bohmian mechanics has been generalized to encompass statistical mixtures. • Even for conditions of maximal mixedness numerical simulations show that the dynamics is strongly influenced by both slits. • Accordingly, weak measurements are unable to discriminate how mixedness arises in an experiment.
Quantum ring solitons and nonlocal effects in plasma wake field excitations
A theoretical investigation of the quantum transverse beam motion for a cold relativistic charged particle beam travelling in a cold, collisionless, strongly magnetized plasma is carried out. This is done by taking into account both the individual quantum nature of the beam particles (single-particle uncertainty relations and spin) and the self consistent interaction generated by the plasma wake field excitation. By adopting a fluid model of a strongly magnetized plasma, the analysis is carried out in the overdense regime (dilute beams) and in the long beam limit. It is shown that the quantum description of the collective transverse beam dynamics is provided by a pair of coupled nonlinear governing equations. It comprises a Poisson-like equation for the plasma wake potential (driven by the beam density) and a 2D spinorial Schroedinger equation for the wave function, whose squared modulus is proportional to the beam density, that is obtained in the Hartree's mean field approximation, after disregarding the exchange interactions. The analysis of this pair of equations, which in general exhibits a strong nonlocal character, is carried out analytically as well as numerically in both the linear and the nonlinear regimes, showing the existence of the quantum beam vortices in the form of Laguerre-Gauss modes and ring envelope solitons, respectively. In particular, when the relation between the plasma wake field response and the beam probability density is strictly local, the pair of the governing equations is reduced to the 2D Gross-Pitaevskii equation that allows one to establish the conditions for the self focusing and collapse. These conditions include the quantum nature of the beam particles. Finally, when the relation between the plasma wake field response and the beam probability density is moderately nonlocal, the above pair of equations permits to follow the spatio-temporal evolution of a quantum ring envelope soliton. Such a structure exhibits small or violent breathing, but it remains very stable for long time.
The Thomas–Fermi quark model: Non-relativistic aspects
The first numerical investigation of non-relativistic aspects of the Thomas–Fermi (TF) statistical multi-quark model is given. We begin with a review of the traditional TF model without an explicit spin interaction and find that the spin splittings are too small in this approach. An explicit spin interaction is then introduced which entails the definition of a generalized spin “flavor”. We investigate baryonic states in this approach which can be described with two inequivalent wave functions; such states can however apply to multiple degenerate flavors. We find that the model requires a spatial separation of quark flavors, even if completely degenerate. Although the TF model is designed to investigate the possibility of many-quark states, we find surprisingly that it may be used to fit the low energy spectrum of almost all ground state octet and decuplet baryons. The charge radii of such states are determined and compared with lattice calculations and other models. The low energy fit obtained allows us to extrapolate to the six-quark doubly strange H-dibaryon state, flavor symmetric strange states of higher quark content and possible six quark nucleon–nucleon resonances. The emphasis here is on the systematics revealed in this approach. We view our model as a versatile and convenient tool for quickly assessing the characteristics of new, possibly bound, particle states of higher quark number content. -- Highlights: • First application of the statistical Thomas–Fermi quark model to baryonic systems. • Novel aspects: spin as generalized flavor; spatial separation of quark flavor phases. • The model is statistical, but the low energy baryonic spectrum is successfully fit. • Numerical applications include the H-dibaryon, strange states and nucleon resonances. • The statistical point of view does not encourage the idea of bound many-quark baryons.
Determination of polarization fields in group III-nitride heterostructures by capacitance-voltage-measurements
The polarization fields in wurtzite group III-nitrides strongly influence the optical properties of InAlGaN-based light emitters, e.g., the electron and hole wave function overlap in quantum wells. In this paper, we propose a new approach to determine these fields by capacitance-voltage measurements (CVM). Sheet charges generated by a change of the microscopic polarization at heterointerfaces influence the charge distribution in PIN junctions and therefore the depletion width and the capacitance. We show that it is possible to determine the strength and direction of the internal fields by comparing the depletion widths of two PIN junctions, one influenced by internal polarization fields and one without as a reference. For comparison, we conducted coupled Poisson/carrier transport simulations on the CVM of the polarization-influenced sample. We also demonstrate the feasibility and limits of the method by determining the fields in GaN/InGaN and GaN/AlGaN double heterostructures on (0001) c-plane grown by metal organic vapor phase epitaxy and compare both evaluation methods. The method yields (−0.50 ± 0.07) MV/cm for In{sub 0.08}Ga{sub 0.92}N/GaN, (0.90 ± 0.13) MV/cm for Al{sub 0.18}Ga{sub 0.82}N/GaN, and (2.0 ± 0.3) MV/cm for Al{sub 0.31}Ga{sub 0.69}N/GaN heterostructures.
A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems
We present a general method for analyzing the character of singly excited states in terms of charge transfer (CT) and locally excited (LE) configurations. The analysis is formulated for configuration interaction singles (CIS) singly excited wave functions of aggregate systems. It also approximately works for the second-order approximate coupled cluster singles and doubles and the second-order algebraic-diagrammatic construction methods [CC2 and ADC(2)]. The analysis method not only generates a weight of each character for an excited state, but also allows to define the related quasi-diabatic states and corresponding coupling matrix elements. In the character analysis approach, we divide the target system into domains and use a modified Pipek-Mezey algorithm to localize the canonical MOs on each domain, respectively. The CIS wavefunction is then transformed into the localized basis, which allows us to partition the wavefunction into LE configurations within domains and CT configuration between pairs of different domains. Quasi-diabatic states are then obtained by mixing excited states subject to the condition of maximizing the weight of one single LE or CT configuration (localization in configuration space). Different aims of such a procedure are discussed, either the construction of pure LE and CT states for analysis purposes (by including a large number of excited states) or the construction of effective models for dynamics calculations (by including a restricted number of excited states). Applications are given to LE/CT mixing in π-stacked systems, charge-recombination matrix elements in a hetero-dimer, and excitonic couplings in multi-chromophoric systems.
Thermally averaged collision strengths for extreme-ultraviolet line of Fe ix
Collision strengths and thermally averaged collision strengths for a large number of extreme-ultraviolet lines of Fe ix arising by electron impact have been reported. The thermally averaged collision strengths are calculated at electron temperatures in the range 10{sup 4}–10{sup 7} K for the 122,043 forbidden and allowed transitions between the 370 fine-structure levels. The atomic parameters for Fe ix play an important role in modeling of various astrophysical plasmas, including especially the solar corona. The B-spline Breit–Pauli R-matrix method has been used in the calculation of collision strengths. The target wave functions and transition probabilities have been determined by combining the multiconfiguration Hartree–Fock method with the B-spline box-based multichannel expansions. We have included 370 fine-structure levels of Fe ix in the energy region up to 3s{sup 2}3p{sup 5}5s states. The close-coupling expansion includes levels of the 3s{sup 2}3p{sup 6}, 3s{sup 2}3p{sup 5}3d,4l,5s, 3s3p{sup 6}3d,4s,4p, 3s{sup 2}3p{sup 4}3d{sup 2}, 3s3p{sup 5}3d{sup 2} configurations and some low-lying levels of the 3s{sup 2}3p{sup 3}3d{sup 3} configuration in our collision strengths and transition probabilities calculations. There is a good agreement with the previous R-matrix collision strength calculations by Storey et al. and Del Zanna et al. for transitions between the lowest 17 levels of the 3s{sup 2}3p{sup 6}, 3s{sup 2}3p{sup 5}3d, and 3s3p{sup 6}3d configurations, especially for electron temperatures log T(K) ≥ 5.0. The transitions between the first 17 levels are dominated by Rydberg series of resonances converging to the levels of the 3s{sup 2}3p{sup 4}3d{sup 2} configuration. The present results and the calculation of Del Zanna et al. show significant differences for many weaker forbidden and intercombination transitions with thermally averaged collision strengths smaller than 0.01.
Global triplet potential energy surfaces for the N{sub 2}(X{sup 1}Σ) + O({sup 3}P) → NO(X{sup 2}Π) + N({sup 4}S) reaction
This work presents two global triplet potential energy surfaces (PESs) for the high-energy reaction N{sub 2}(X{sup 1}Σ) + O({sup 3}P) → NO(X{sup 2}Π) + N({sup 4}S)—in particular, for the lowest energy {sup 3}A′ and {sup 3}A″ PESs. In order to obtain the energies needed for fitting analytic surfaces, we carried out multireference configuration interaction (MRCI) calculations based on wave functions obtained from state-averaged complete active space self-consistent field calculations for 2280 geometries for the three lowest {sup 3}A″ states and for 2298 geometries for the three lowest {sup 3}A′ states. The lowest-energy {sup 3}A′ and {sup 3}A″ states at each of these geometries were then improved by applying the dynamically scaled external correlation (DSEC) method to all MRCI points, and the resulting DSEC energies were used for construction of the ground-state PES for each symmetry. The many-body component of the DSEC energies for the three-dimensional {sup 3}A′ and {sup 3}A″ PESs was then least-squares fitted in terms of permutationally invariant polynomials in mixed exponential–Gaussian bond order variables. The global and local minima as well as the transition structures of both the {sup 3}A′ and the {sup 3}A″ analytic PES were explored. In agreement with previous work, we find that the reverse reaction is barrierless on the {sup 3}A″ surface along the minimum energy pathway. However, we have explored several new local minima and transition structures on the {sup 3}A′ PES. Furthermore, based on the newly found minima and transition structures, two independent reaction mechanisms have been illustrated for the reaction path on the {sup 3}A′ PES. The analytic surfaces may be used for dynamics calculations of electronically adiabatic reactive scattering and energy transfer.
SU-E-I-43: Photoelectric Cross Section Revisited
Purpose: The importance of the precision in photoelectric cross-section value increases for recent developed technology such as dual energy computed tomography, in which some reconstruction algorithms require the energy dependence of the photo-absorption in each material composition of human being. In this study, we revisited the photoelectric cross-section calculation by self-consistent relativistic Hartree-Fock (HF) atomic model and compared with that widely distributed as “XCOM database” in National Institute of Standards and Technology, which was evaluated with localdensity approximation for electron-exchange (Fock)z potential. Methods: The photoelectric cross section can be calculated with the electron wave functions in initial atomic state (bound electron) and final continuum state (photoelectron). These electron states were constructed based on the selfconsistent HF calculation, where the repulsive Coulomb potential from the electron charge distribution (Hartree term) and the electron exchange potential with full electromagnetic interaction (Fock term) were included for the electron-electron interaction. The photoelectric cross sections were evaluated for He (Z=2), Be (Z=4), C (Z=6), O (Z=8), and Ne (Z=10) in energy range of 10keV to 1MeV. The Result was compared with XCOM database. Results: The difference of the photoelectric cross section between the present calculation and XCOM database was 8% at a maximum (in 10keV for Be). The agreement tends to be better as the atomic number increases. The contribution from each atomic shell has a considerable discrepancy with XCOM database except for K-shell. However, because the photoelectric cross section arising from K-shell is dominant, the net photoelectric cross section was almost insensitive to the different handling in Fock potential. Conclusion: The photoelectric cross-section program has been developed based on the fully self-consistent relativistic HF atomic model. Due to small effect on the Fock potential for K-shell electrons, the difference from XCOM database was limited: 1% to 8% for low-Z elements in 10keV-1MeV energy ranges. This work was partly supported by the JSPS Core-to-Core Program (No. 23003)
Plasma effect on fast-electron-impact-ionization from 2p state of hydrogen-like ions
Plasma effects on the high-energy electron-impact ionization process from 2p orbital of Hydrogen-like ions embedded in weakly coupled plasmas are investigated in the first Born approximation. The plasma screening of the Coulomb interaction between charged particles is represented by the Debye Hückel model. The screening of Coulomb interactions decreases the ionization energies and varies the wave functions for not only the bound orbital but also the continuum; the number of the summation for the angular-momentum states in the generalized oscillator strength densities is reduced with the plasma screening stronger when the ratio of ε/I{sub 2p} (I{sub 2p} is the ionization energy of 2p state and ε is the energy of the continuum electron) is kept, and then the contribution from the lower-angular-momentum states dominates the generalized oscillator strength densities, so the threshold phenomenon in the generalized oscillator strength densities and the double differential cross sections are remarkable: The accessional minima, the outstanding enhancement, and the resonance peaks emerge a certain energy region, whose energy position and width are related to the vicinity between δ and the critical value δ{sub nl}{sup c}, corresponding to the special plasma condition when the bound state |nl just enters the continuum; the multiple virtual-state enhancement and the multiple shape resonances in a certain energy domain also appear in the single differential cross section whenever the plasma screening parameter passes through a critical value δ{sub nl}{sup c}, which is similar to the photo-ionization process but different from it, where the dipole transition only happens, but multi-pole transition will occur in the electron-impact ionization process, so its multiple virtual-state enhancements and the multiple shape resonances appear more frequently than the photo-ionization process.