Simulation of physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method

We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous As2S3. The models range from one containing defects that are both chemical (homopolar bonds) and topological (valence-alternation pairs) in nature to one that is defect-free (stoichiometric). The structural, vibrational, and electronic properties of the simulated models are in good agreement with experimental data where available. The electronic densities of states obtained for all models show clean optical band gaps. A certain degree of electron-state localization at the band edges is observed for all models, which suggests that photoinduced phenomena in chalcogenide glasses may not necessarily be attributed to the excitation of defects of only one particular kind

Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions

We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently accurate phonon frequencies and group velocities to compute reliable thermoelectric properties. To this end, the results are compared to available DFT results and experimental data. To quantify the accuracy for a given band, a descriptor is introduced that summarizes contributions to the lattice conductivity that are available already in the harmonic approximation. We find that the DFTB predictions depend strongly on the employed repulsive pair-potentials, which are an important prerequisite of this method. For carbon-based materials, accurate pair-potentials are identified and lead to errors of the descriptor that are of the same order as differences between different local and semi-local DFT approaches

A new type of charged defect in amorphous chalcogenides

We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+, consisting of a four-fold coordinated arsenic site in a seesaw configuration and a three-fold coordinated sulfur site in a planar trigonal configuration, was found in several models. The valence-alternation pairs S3+-S1- are converted into [As4]--[S3]+ pairs under HOMO-to-LUMO electronic excitation. This structural transformation is accompanied by a decrease in the size of the HOMO-LUMO band gap, which suggests that such transformations could contribute to photo-darkening in these materials.Comment: 5 pages, 2 figure

Influence of copper on the electronic properties of amorphous chalcogenides

We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to ([As4]-)-([S_3]+) pairs, are responsible for masking photodarkening in Cu chalcogenides

Dynamical generalization of a solvable family of two-electron model atoms with general interparticle repulsion

Holas, Howard and March [Phys. Lett. A {\bf 310}, 451 (2003)] have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized by a specific interparticle potential energy u($r_{12}$). Here, we make a start on the dynamic generalization of the harmonic external potential, the motivation being the serious criticism levelled recently against the foundations of time-dependent density-functional theory (e.g. [J. Schirmer and A. Dreuw, Phys. Rev. A {\bf 75}, 022513 (2007)]). In this context, we derive a simplified expression for the time-dependent electron density for arbitrary interparticle interaction, which is fully determined by an one-dimensional non-interacting Hamiltonian. Moreover, a closed solution for the momentum space density in the Moshinsky model is obtained.Comment: 5 pages, submitted to J. Phys.

Applicability and fairness of the oral examination in undergraduate psychiatry training in South Africa

Objective: There are several methods of evaluating medical students’ performance, such as written examination, oral examination and objective structured clinical examination (OSCE). Many studies have focused on the reliability and validity of these methods but few studies have explored comparison between these methods. Psychiatry is the only subject at the University of Stellenbosch where the final assessment consists of solely an oral component. The aim of the study was to compare students’ final overall and discipline specific examination marks (i.e. in the other subjects) with the examination marks in psychiatry, and to determine if content or structure (e,g. oral, written or OSCE format) of examination impacts more on the student performance in the examination. Method: 343 final year medical students were included. All undertook their psychiatry rotation at the University of Stellenbosch, South Africa during 2008 and 2009. Data of marks obtained in all the disciplines during 2008 and 2009 were collected and class marks were compared with their final examination marks across all disciplines. Bland-Altman plots were used to assess the level of agreement between the class and examination marks. Cases below the lower threshold were compared to all other cases across all disciplines. The odds ratio for group status was calculated for gender distribution of examiners. Results: The psychiatry class mark and final oral examination mark provided similar measures within a width of 31.5. Cases below the threshold had poorer performance in two other disciplines. The gender distribution of the examiners (female-female) significantly increased the odds ratio for poorer performance in the oral examination.Conclusion: The results suggest that a group of students underperform in their final examination independent of method of evaluation and that the gender of examiners impacts on examination marks. Therefore future research should focus on identifying and modifying factors (including choice of examiner combinations) that contribute to the poor performance of medical students in their final examination, in order to help students perform better. Gender distribution of examiners should also be considered when examinations are structured and designed.Keywords: Oral; Medical; Student; Gender; Examiner; Performance; OSC

Plasma processing of closed nuclear fuel cycle waste

В работе предложен плазменный метод переработки отходов замкнутого ядерного топливного цикла в виде водно-солеорганической композиции. Этот метод имеет несколько преимуществ и позволяет безопасно перерабатывать такой материал. Определен оптимальный состав для утилизации данного отхода в плазме. Равновесные составы показали, что в процессе плазменной обработки образуются N[2], CO[2], H[2]O, а также FeCl[3] и Fe[2]O[3 в конденсированной фазе. Отсутствие сажи является показателем того, что процесс переработки является экологически безопасным.The work proposed the plasma method of processing closed nuclear fuel cycle wastes in the form of a water-salt-organic composition. This method has several advantages and allows recycling such material safely. The optimal composition for recycling in plasma was determined. Equilibrium compositions showed that in the process of plasma processing N[2], CO[2], H[2]O and also FeCl[3] и Fe[2]O[3] in the condensed phase were formed. Lack of soot is an indicator that the recycling process is environmentally safe

Resonant electron heating and molecular phonon cooling in single C60_{60} junctions

We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally decompose the fullerene cage. The power for decomposition varies with electron energy and reflects the molecular resonance structure. When the STM tip contacts the fullerene the molecule can sustain much larger currents. Transport simulations explain these effects by molecular heating due to resonant electron-phonon coupling and molecular cooling by vibrational decay into the tip upon contact formation.Comment: Accepted in Phys. Rev. Let

Managing Self-Confidence: Theory and Experimental Evidence

Evidence from social psychology suggests that agents process information about their own ability in a biased manner. This evidence has motivated exciting research in behavioral economics, but has also garnered critics who point out that it is potentially consistent with standard Bayesian updating. We implement a direct experimental test. We study a large sample of 656 undergraduate students, tracking the evolution of their beliefs about their own relative performance on an IQ test as they receive noisy feedback from a known data-generating process. Our design lets us repeatedly measure the complete relevant belief distribution incentive-compatibly. We find that subjects (1) place approximately full weight on their priors, but (2) are asymmetric, over-weighting positive feedback relative to negative, and (3) conservative, updating too little in response to both positive and negative signals. These biases are substantially less pronounced in a placebo experiment where ego is not at stake. We also find that (4) a substantial portion of subjects are averse to receiving information about their ability, and that (5) less confident subjects are causally more likely to be averse. We unify these phenomena by showing that they all arise naturally in a simple model of optimally biased Bayesian information processing.

Response of C(60) and C(n) to ultrashort laser pulses

Journals published by the American Physical Society can be found at http://journals.aps.org/In this paper we introduce a method for realistic simulations of nonadiabatic processes, including the interaction of light with matter. Calculations of the response Of C(60) and carbon chains to laser pulses demonstrate that even rather subtle features are correctly described. For example, in C(60) the pentagonal-pinch models dominant at low fluence, the breathing mode is dominant at high fluence, and dimers are preferentially emitted during photofragmentation. In carbon chains, on the other hand, trimers tend to be broken off. After collisional fragmentation, the remnants of a C(60) molecule tend to reform their bonds, yielding new 5, 6, or 7 membered rings