Pressure-induced magnetic transitions with change of the orbital configuration in dimerised systems

We suggest a possible scenario for magnetic transition under pressure in dimerised systems where electrons are localised on molecular orbitals. The mechanism of transition is not related with competition between kinetic energy and on-site Coulomb repulsion as in Mott-Hubbard systems, or between crystal-field splitting and intra-atomic exchange as in classical atomic spin-state transitions. Instead, it is driven by the change of bonding-antibonding splitting on part of the molecular orbitals. In the magnetic systems with few half-filled molecular orbitals external pressure may result in increase of the bonding-antibonding splitting and localise all electrons on low-lying molecular orbitals suppressing net magnetic moment of the system. We give examples of the systems, where this or inverse transition may occur and by means of ab initio band structure calculations predict that it can be observed in α−MoCl(4) at pressure P ~ 11 GPa

Doping Dependence of Spin-Lattice Coupling and Two-Dimensional Ordering in Multiferroic Hexagonal Y₁₋ₓLuₓMnO₃ (0 ≤ x ≤ 1)

We have examined a complete phase diagram of Y1-x Lu xMnO3 with 0≤x≤1 by using bulk measurements and neutron-diffraction studies. With increasing Lu concentration, Curie-Weiss temperature and Neel temperature are found to increase continuously while the two-dimensional nature of short-range magnetic correlation persists even in the paramagnetic phase throughout the entire doping range. At the same time, the lattice constants and the unit-cell volume get contracted with Lu doping, i.e., chemical pressure effect. This decrease in the lattice constants and the unit-cell volume then leads naturally to an increased magnetic exchange interaction as found in our local spin-density approximation band calculations. We also discover that there is strong correlation in the temperature dependence of a volume anomaly at TN and the magnetic moments

ДИНАМИКА ТУБЕРКУЛЕЗНОГО ПРОЦЕССА У ПАЦИЕНТОВ С РАЗЛИЧНЫМ ПСИХОЛОГИЧЕСКИМ СТАТУСОМ

The objective of the study: to investigate the changes in the course of tuberculosis in the patients with different psychological status.Subjects and methods. The changes in the course of tuberculosis were studied in 249 new pulmonary tuberculosis patients who had in-patient treatment in CTRI. The groups within the study were formed basing on the results of psychological status assessment: Group 1 included patients with favorable psychological status (171; 68.7% of patients) and Group 2 included patients with different psychological disorders (78; 31.3% of patients) (p < 0.001). Among patients from Group 2 women (66; 84.6%) significantly prevailed over men (12; 15.4%) (< 0.001).Results. It has been found out that groups with different psychological status did not confidently differ in their clinical and X-ray signs before the treatment start. Whereby, in patients from Group 2 versus patients from Group 1, the abnormalities in the results of laboratory tests were registered confidently more often (87.2 versus 75.4% cases) (p < 0.05), as well as multiple drug resistance (58 versus 41.4% of cases) (p < 0.05). The frequency of adverse events caused by anti-tuberculosis drugs was higher in Group 2 versus Group 1 (25; 32.1% and 28; 16.4% of cases) (p < 0.05). After management of adverse events, the number of patients with poor tolerance was still confidently higher in Group 2 (14; 17.9% of cases), compared to Group 1 (11; 6.4%) (p < 0.05). It was found out that the efficiency of in-patient treatment did not confidently differ in the patients with different psychological status.Цель исследования: изучение динамики туберкулезного процесса у пациентов с различным психологическим статусом.Материалы и методы. Изучена динамика туберкулезного процесса у 249 впервые выявленных пациентов, находившихся на стационарном лечении в ФГБНУ «ЦНИИТ». Группы исследования сформированы по результатам диагностики психологического статуса: 1-я группа с благоприятным психологическим статусом (171; 68,7% пациентов) и 2-я группа с различными нарушениями психологического статуса (78; 31,3% пациентов) (p < 0,001). Среди пациентов 2-й группы доля женщин (66; 84,6%) значительно преобладала по сравнению с мужчинами (12; 15,4%) (p < 0,001).Результаты. Установлено, что группы с различным психологическим статусом до начала терапии достоверно не различались по клинико-рентгенологическим проявлениям заболевания. При этом у пациентов 2-й группы по сравнению с пациентами 1-й группы достоверно чаще регистрировались отклонения лабораторных показателей от нормы (87,2 и 75,4% случаев) (p < 0,05), а также выявлялась множественная лекарственная устойчивость МБТ (58 и 41,4% случаев) (p < 0,05). Частота выявления нежелательных реакций на прием противотуберкулезных препаратов оказалась более высокой во 2-й группе по сравнению с 1-й группой (25; 32,1% и 28; 16,4% случаев) (p < 0,05). После терапевтической коррекции нежелательных реакций доля пациентов с неудовлетворительной переносимостью оставалась во 2-й группе достоверно более высокой (14; 17,9% случаев), чем в 1-й группе (11; 6,4%) (p < 0,05). Установлено, что результативность стационарного лечения достоверно не различалась среди пациентов с различным психологическим статусом

Valence states and possible charge ordering in LaCo1-xRhxO3

An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co3+ in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh3+ led, surprisingly, to a rapid appearance of magnetism in LaCo1-xRhxO3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change ('redox reaction') Co3+ + Rh3+ -> Co2+ + Rh4+, which creates magnetic Co2+ and Rh4+ ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co2+ and Rh4+ ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo1-xRhxO3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy

Magnetism and charge ordering in high- and low-temperature phases of Nb2O2F3

It is shown using ab initio band structure calculations that Nb2O2F3 is in the orbital-selective regime in the high -temperature phase (T>90 K), when two electrons occupy singlet molecular orbital, while the magnetic response comes from the remaining single electron in NW23.5+ dimer. The charge order occurs at low temperatures, resulting in the formation of Nb3+-Nb3+- and Nb4+-Nb4+ dimers, which makes this system nonmagnetic. The single electron with unpaired spin is transferred to Nb3+ -Nb3+ dimer, but due to a strong splitting of the bonding xz/yz molecular orbitals the low-spin state with S=0 is stabilized. We argue that the mechanism of the charge ordering in Nb2O2F3 is the gain in kinetic energy related to the formation of molecular orbitals, which occurs due to a strong nonlinear distance dependence of the hopping parameters. (C) 2016 Elsevier B.V. All rights reserved

Model of Stochastic Automation Asymptotically Optimal Behavior for Inter-budget Regulation

This paper is focused on the topical issue of inter-budget control in the structure ↔ by applying econometric models. To create the decision-making model, mathematical tool of the theory of stochastic automation, operating in random environments was used. On the basis of the application of this mathematical tool, the adaptive training economic and mathematical model, able to adapt to the environment, maintained by the income from the payment of federal and regional taxes and fees, payable to the budget of the constituent entity of the RF and paid to the budget of a lower level in the form of budget regulation was developed. The authors have developed the structure of the machine, described its behavior in a random environment and introduced the expression for the final probabilities of machine in each of its states. The behavioral aspect of the machine by means of a mathematically rigorous proof of the theorem on the feasibility of behavior and the asymptotic optimality of the proposed design of the machine were presented

Model of Stochastic Automation Asymptotically Optimal Behavior for Inter-budget Regulation 1

Abstract. This paper is focused on the topical issue of inter-budget control in the structure <region> ↔ <municipality> by applying econometric models. To create the decision-making model, mathematical tool of the theory of stochastic automation, operating in random environments was used. On the basis of the application of this mathematical tool, the adaptive training economic and mathematical model, able to adapt to the environment, maintained by the income from the payment of federal and regional taxes and fees, payable to the budget of the constituent entity of the RF and paid to the budget of a lower level in the form of budget regulation was developed. The authors have developed the structure of the machine, described its behavior in a random environment and introduced the expression for the final probabilities of machine in each of its states. The behavioral aspect of the machine by means of a mathematically rigorous proof of the theorem on the feasibility of behavior and the asymptotic optimality of the proposed design of the machine were presented

CHANGES IN THE COURSE OF TUBERCULOSIS IN THE PATIENTS WITH DIFFERENT PSYCHOLOGICAL STATUS

The objective of the study: to investigate the changes in the course of tuberculosis in the patients with different psychological status.Subjects and methods. The changes in the course of tuberculosis were studied in 249 new pulmonary tuberculosis patients who had in-patient treatment in CTRI. The groups within the study were formed basing on the results of psychological status assessment: Group 1 included patients with favorable psychological status (171; 68.7% of patients) and Group 2 included patients with different psychological disorders (78; 31.3% of patients) (p < 0.001). Among patients from Group 2 women (66; 84.6%) significantly prevailed over men (12; 15.4%) (< 0.001).Results. It has been found out that groups with different psychological status did not confidently differ in their clinical and X-ray signs before the treatment start. Whereby, in patients from Group 2 versus patients from Group 1, the abnormalities in the results of laboratory tests were registered confidently more often (87.2 versus 75.4% cases) (p < 0.05), as well as multiple drug resistance (58 versus 41.4% of cases) (p < 0.05). The frequency of adverse events caused by anti-tuberculosis drugs was higher in Group 2 versus Group 1 (25; 32.1% and 28; 16.4% of cases) (p < 0.05). After management of adverse events, the number of patients with poor tolerance was still confidently higher in Group 2 (14; 17.9% of cases), compared to Group 1 (11; 6.4%) (p < 0.05). It was found out that the efficiency of in-patient treatment did not confidently differ in the patients with different psychological status