Theoretical X-Ray Absorption Debye-Waller Factors

An approach is presented for theoretical calculations of the Debye-Waller factors in x-ray absorption spectra. These factors are represented in terms of the cumulant expansion up to third order. They account respectively for the net thermal expansion $\sigma^{(1)}(T)$, the mean-square relative displacements $\sigma^2(T)$, and the asymmetry of the pair distribution function $\sigma^{(3)}(T)$. Similarly, we obtain Debye-Waller factors for x-ray and neutron scattering in terms of the mean-square vibrational amplitudes $u^2(T)$. Our method is based on density functional theory calculations of the dynamical matrix, together with an efficient Lanczos algorithm for projected phonon spectra within the quasi-harmonic approximation. Due to anharmonicity in the interatomic forces, the results are highly sensitive to variations in the equilibrium lattice constants, and hence to the choice of exchange-correlation potential. In order to treat this sensitivity, we introduce two prescriptions: one based on the local density approximation, and a second based on a modified generalized gradient approximation. Illustrative results for the leading cumulants are presented for several materials and compared with experiment and with correlated Einstein and Debye models. We also obtain Born-von Karman parameters and corrections due to perpendicular vibrations.Comment: 11 pages, 8 figure

Symmetry of the remanent state flux distribution in superconducting thin strips: Probing the critical state

The critical-state in a thin strip of YBaCuO is studied by magneto-optical imaging. The distribution of magnetic flux density is shown to have a specific symmetry in the remanent state after a large applied field. The symmetry was predicted [PRL 82, 2947 (1999)] for any Jc(B), and is therefore suggested as a simple tool to verify the applicability of the critical-state model. At large temperatures we find deviations from this symmetry, which demonstrates departure from the critical-state behavior. The observed deviations can be attributed to an explicit coordinate dependence of $j_c$ since both a surface barrier, and flux creep would break the symmetry in a different way.Comment: 5 pages including 5 eps figures, submitted to PR

Evolution of the electronic structure with size in II-VI semiconductor nanocrystals

In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk systems. Using the same tight-binding scheme and parameters, we calculate the electronic structure of II-VI nanocrystals in real space with sizes ranging between 5 and 80 {\AA} in diameter. A comparison with available experimental results from the literature shows an excellent agreement over the entire range of sizes.Comment: 17 pages, 4 figures, accepted in Phys. Rev.

Flux-Induced Vortex in Mesoscopic Superconducting Loops

We predict the existence of a quantum vortex for an unusual situation. We study the order parameter in doubly connected superconducting samples embedded in a uniform magnetic field. For samples with perfect cylindrical symmetry, the order parameter has been known for long and no vortices are present in the linear regime. However, if the sample is not symmetric, there exist ranges of the field for which the order parameter vanishes along a line, parallel to the field. In many respects, the behavior of this line is qualitatively different from that of the vortices encountered in type II superconductivity. For samples with mirror symmetry, this flux-induced vortex appears at the thin side for small fluxes and at the opposite side for large fluxes. We propose direct and indirect experimental methods which could test our predictions.Comment: 6 pages, Latex, 4 figs., uses RevTex, extended to situations far from cylindrical symmetr

Shorter Disease Duration Is Associated With Higher Rates of Response to Vedolizumab in Patients With Crohn's Disease But Not Ulcerative Colitis.

Background & aimsPatients with Crohn's disease (CD), but not ulcerative colitis (UC), of shorter duration have higher rates of response to tumor necrosis factor (TNF) antagonists than patients with longer disease duration. Little is known about the association between disease duration and response to other biologic agents. We aimed to evaluate response of patients with CD or UC to vedolizumab, stratified by disease duration.MethodsWe analyzed data from a retrospective, multicenter, consortium of patients with CD (n = 650) or UC (n = 437) treated with vedolizumab from May 2014 through December 2016. Using time to event analyses, we compared rates of clinical remission, corticosteroid-free remission (CSFR), and endoscopic remission between patients with early-stage (≤2 years duration) and later-stage (>2 years) CD or UC. We used Cox proportional hazards models to identify factors associated with outcomes.ResultsWithin 6 months initiation of treatment with vedolizumab, significantly higher proportions of patients with early-stage CD, vs later-stage CD, achieved clinical remission (38% vs 23%), CSFR (43% vs 14%), and endoscopic remission (29% vs 13%) (P < .05 for all comparisons). After adjusting for disease-related factors including previous exposure to TNF antagonists, patients with early-stage CD were significantly more likely than patients with later-stage CD to achieve clinical remission (adjusted hazard ratio [aHR], 1.59; 95% CI, 1.02-2.49), CSFR (aHR, 3.39; 95% CI, 1.66-6.92), and endoscopic remission (aHR, 1.90; 95% CI, 1.06-3.39). In contrast, disease duration was not a significant predictor of response among patients with UC.ConclusionsPatients with CD for 2 years or less are significantly more likely to achieve a complete response, CSFR, or endoscopic response to vedolizumab than patients with longer disease duration. Disease duration does not associate with response vedolizumab in patients with UC

DISTRIBUTION OF QT DURATION ACCORDING TO AMBULATORY ECG MONITORING DATA IN PATIENTS WITH HYPERTENSION DEPENDING ON CLINICAL MANIFESTATIONS

The study was carried out to identify the distribution of QTc during ECG AM depending on clinical features of EH in 82 patients. As classified shortened was considered QTс 320 ms and 440 ms. Average, maximum and minimum QTc are registered in every patient during ECG AM. The results confirm low probability of short QTc and demonstrate presence of prolonged QTc in every patient during ECG AM. The largest duration of maximal QTc have adulthood male patients with obesity III st., with low and high circadian index, with II stage and mild EH, with for the first time diagnosed EH and with EH lasting more than 10 years, with mild cardiovascular risk, with diffuse cardiosclerosis, with I and II FC and I and IIA st of HF

Seeder for Different Depths of Grain Sowing and Mineral Fertilizers Application

The article presents the main results of a three-year research on the use of a seeder with openers for different depths of grain sowing and mineral fertilizers application.Research purpose To compare SKP-2.1 seeder equipped with experimental openers and the serially produced one and to determine the yield and quality indicators of spring soft wheat grain, depending on the sowing method and the rate of nitrogen mineral fertilizers application.Materials and methods A comparative field agrotechnical experiment was carried out to compare the indicators of field germination, yield by variants and the quality of grain obtained in different variants of the experiment. The experiment was carried out on Omskaya-36 soft spring wheat. The sowing performed by SKP-2.1 serially produced seeder-cultivator was taken as control. The experimental plots were sown with the same seeder but equipped with combined coulters, which are lancet paws that ensure the placement of granular mineral fertilizers and seeds in soil horizons of different depths.Results and discussion According to the three-year research, the maximum economic effect was obtained at the rate of ammonium nitrate application of 150 kg/ha. As a result, the yield increased by 0.44 t/ha, the cost of additional production accounted for 6740 rub/ha. A slight decrease in the economic effect was revealed with an increase in the rate of fertilizer application. It was determined that the maximum yield and the best grain quality characteristics both in the control sowing options and in the experimental ones were obtained with the application of ammonium nitrate a rate of 150 and 200 kg/ha.Conclusions It was established that the use of a seeder for different-depth grain sowing and mineral fertilizers application, depending on the spring weather conditions and the ammonium nitrate dose, provides an increase in field germination by 11-18%; the average annual increase in grain yield accounted for 16.3%. The gluten content proved to increase from 24.6 (control) to 29.8 percent

Investigation of nonlinearity in inverse problems of satellite dynamics

В данной работе представлены результаты исследования полной и внутренней нелинейностей применительно к далеким спутникам Юпитера, наблюдавшихся на короткой дуге. Выявлена взаимосвязь между нелинейностью и условиями спутниковых наблюдений. В частности, показано, что полная нелинейность очень сильная, когда период наблюдений меньше 0.1 от орбитального периода, в то время как внутренняя нелинейность достаточно слабая для всех спутников, что указывает на возможность применения нелинейных методов для адекватного моделирования их орбитальной неопределенности.The report presents the results of a study of the total and intrinsic nonlinearities as applied to the outer satellites of Jupiter observed on a short arc. The relationship between the nonlinearities and the conditions of satellite observations is revealed. In particular, it is shown that the total nonlinearity is very strong when the observation period is less than 0.1 of the orbital period, while the intrinsic nonlinearity is weak enough for all satellites, which indicates the possibility of using nonlinear methods for adequate modeling of their orbital uncertainty.Работа выполнена в рамках государственного задания Министерства науки и высшего образования Российской Федерации (тема № 0721-2020-0049)