Magnetically Mediated Transparent Conductors: In2_2O3_3 doped with Mo

First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss shift which governs optical absorption. We demonstrate the advantages of the transition metal doping which results in smaller effective mass, larger fundamental band gap and better overall optical transmission in the visible -- as compared to commercial Sn-doped In$_2$O$_3$. Similar behavior is expected upon doping with other transition metals opening up an avenue for the family of efficient transparent conductors mediated by magnetic interactions

Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C2_2F and C2_2H

According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report on another mechanism of the ferromagnetism in functionalized graphene that is the direct exchange interaction between spin orbitals. By the example of the single-side semihydrogenated (C$_2$H) and semifluorinated (C$_2$F) graphene we show that such a coupling can partially or even fully compensate antiferromagnetic character of indirect exchange interactions reported earlier [Phys. Rev. B {\bf 88}, 081405(R) (2013)]. As a result, C$_2$H is found to be a two-dimensional material with the isotropic ferromagnetic interaction and negligibly small magnetic anisotropy, which prevents the formation of the long-range magnetic order at finite temperature in accordance with the Mermin-Wagner theorem. This gives a rare example of a system where direct exchange interactions play a crucial role in determining a magnetic structure. In turn, C$_2$F is found to be at the threshold of the antiferromagnetic-ferromagnetic instability, which in combination with the Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.Comment: 10 page

Outpatient management of patients with peripheral artery disease by cardiologists or surgeons: influence on the prognosis and prevalence of surgical interventions

Highlights. The study shows for the first time that during the three-year follow-up of patients with diseases of the arteries of the lower extremities in the observation groups of a general surgeon and a cardiologist, adverse events (myocardial infarction, stroke, amputation, disability) and deaths occurred more often in a surgeon than a cardiologist. The study proves the correctness and real benefit of such an approach with the involvement of a cardiologist to the outpatient stage of management of a complex cohort of patients with atherosclerosis of the vessels of the lower extremities.Aim. To study the effect the outpatient observation of patients with peripheral arteries disease (PAD) by cardiologists and surgeons has on timing and prevalence of reconstructive surgery and the prognosis of patients. Methods We analyzed the data on 585 PAD patients who underwent outpatient observation from 2010 to 2017, dividing them into 2 groups. The first group (131 patients) managed by an surgeon; the second (454 patients) managed by a cardiologist. Since the groups were not comparable in terms of the initial parameters, the comparability of patients in the groups (observation by a surgeon or by a cardiologist) was achieved using pseudorandomization. The follow-up period was three years; we assessed the incidence of deaths, adverse events, and the prevalence of reconstructive operations.Results. During a three-year follow-up the 1st group, compared with the 2nd, had more deaths in general (p<0.001), death from cardiac causes (p = 0.045), from stroke (p><0.001), as well as the total number of adverse events (p><0.001) and disability (p = 0.065). Indications for reconstructive surgery on the lower extremities arteries (LEA), and operations frequency were comparatible in groups. Amputation history, taking diuretics, presence of rhythm disturbances, and management by a surgeon increased the risk of adverse outcomes. Management by a cardiologist, reconstructive LEA surgeries, female sex improved the prognosis of patients. Conclusion Observation of PAD patients by a cardiologist contributes to a higher frequency of optimal drug therapy by patients and can reduce the number of adverse events in patients and improve their survival without affecting the timing and frequency of reconstructive LEA surgeries. Keywords Peripheral atherosclerosis • Outpatient follow-up • Optimal drug therapy • Reconstructive surgery>˂ 0.001), death from cardiac causes (p = 0.045), from stroke (p˂ 0.001), as well as the total number of adverse events (p˂ 0.001) and disability (p = 0.065). Indications for reconstructive surgery on the lower extremities arteries (LEA), and operations frequency were comparatible in groups. Amputation history, taking diuretics, presence of rhythm disturbances, and management by a surgeon increased the risk of adverse outcomes. Management by a cardiologist, reconstructive LEA surgeries, female sex improved the prognosis of patients.Conclusion. Observation of PAD patients by a cardiologist contributes to a higher frequency of optimal drug therapy by patients and can reduce the number of adverse events in patients and improve their survival without affecting the timing and frequency of reconstructive LEA surgeries.Highlights. The study shows for the first time that during the three-year follow-up of patients with diseases of the arteries of the lower extremities in the observation groups of a general surgeon and a cardiologist, adverse events (myocardial infarction, stroke, amputation, disability) and deaths occurred more often in a surgeon than a cardiologist. The study proves the correctness and real benefit of such an approach with the involvement of a cardiologist to the outpatient stage of management of a complex cohort of patients with atherosclerosis of the vessels of the lower extremities.Aim. To study the effect the outpatient observation of patients with peripheral arteries disease (PAD) by cardiologists and surgeons has on timing and prevalence of reconstructive surgery and the prognosis of patients. Methods We analyzed the data on 585 PAD patients who underwent outpatient observation from 2010 to 2017, dividing them into 2 groups. The first group (131 patients) managed by an surgeon; the second (454 patients) managed by a cardiologist. Since the groups were not comparable in terms of the initial parameters, the comparability of patients in the groups (observation by a surgeon or by a cardiologist) was achieved using pseudorandomization. The follow-up period was three years; we assessed the incidence of deaths, adverse events, and the prevalence of reconstructive operations.Results. During a three-year follow-up the 1st group, compared with the 2nd, had more deaths in general (p<0.001), death from cardiac causes (p = 0.045), from stroke (p><0.001), as well as the total number of adverse events (p><0.001) and disability (p = 0.065). Indications for reconstructive surgery on the lower extremities arteries (LEA), and operations frequency were comparatible in groups. Amputation history, taking diuretics, presence of rhythm disturbances, and management by a surgeon increased the risk of adverse outcomes. Management by a cardiologist, reconstructive LEA surgeries, female sex improved the prognosis of patients. Conclusion Observation of PAD patients by a cardiologist contributes to a higher frequency of optimal drug therapy by patients and can reduce the number of adverse events in patients and improve their survival without affecting the timing and frequency of reconstructive LEA surgeries. Keywords Peripheral atherosclerosis • Outpatient follow-up • Optimal drug therapy • Reconstructive surgery>˂ 0.001), death from cardiac causes (p = 0.045), from stroke (p˂ 0.001), as well as the total number of adverse events (p˂ 0.001) and disability (p = 0.065). Indications for reconstructive surgery on the lower extremities arteries (LEA), and operations frequency were comparatible in groups. Amputation history, taking diuretics, presence of rhythm disturbances, and management by a surgeon increased the risk of adverse outcomes. Management by a cardiologist, reconstructive LEA surgeries, female sex improved the prognosis of patients.Conclusion. Observation of PAD patients by a cardiologist contributes to a higher frequency of optimal drug therapy by patients and can reduce the number of adverse events in patients and improve their survival without affecting the timing and frequency of reconstructive LEA surgeries

Combining high conductivity with complete optical transparency: A band-structure approach

A comparison of the structural, optical and electronic properties of the recently discovered transparent conducting oxide (TCO), nanoporous Ca12Al14O33, with those of the conventional TCO's (such as Sc-doped CdO) indicates that this material belongs conceptually to a new class of transparent conductors. For this class of materials, we formulate criteria for the successful combination of high electrical conductivity with complete transparency in the visible range. Our analysis suggests that this set of requirements can be met for a group of novel materials called electrides.Comment: 3 pages, 3 figures, submitted for publicatio

Canted Ferromagnetism in Double Exchange Model with on-site Coulomb Repulsion

The double exchange model with on-site Coulomb repulsion is considered. Schwinger-bosons representation of the localized spins is used and two spin-singlet Fermion operators are introduced. In terms of the new Fermi fields the on-site Hund's interaction is in a diagonal form and the true magnons of the system are identified. The singlet fermions can be understood as electrons dressed by a cloud of repeatedly emitted and reabsorbed magnons. Rewritten in terms of Schwinger-bosons and spin-singlet fermions the theory is U(1) gauge invariant. We show that spontaneous breakdown of the gauge symmetry leads to \emph{\textbf{canted ferromagnetism with on-site spins of localized and delocalized electrons misaligned}}. On-site canted phase emerges in double exchange model when Coulomb repulsion is large enough. The quantum phase transition between ferromagnetism and canted phase is studied varying the Coulomb repulsion for different values of parameters in the theory such as Hund's coupling and chemical potential.Comment: 8 pages, 6 figure

Electric field gradients in s-, p- and d-metal diborides and the effect of pressure on the band structure and Tc_c in MgB2_2

Results of FLMTO-GGA (full-potential linear muffin-tin orbital -- generalized gradient approximation) calculations of the band structure and boron electric field gradients (EFG) for the new medium-T$_c$ superconductor (MTSC), MgB$_2$, and related diborides MB$_2$, M=Be, Al, Sc, Ti, V, Cr, Mo and Ta are reported. The boron EFG variations are found to be related to specific features of their band structure and particularly to the M-B hybridization. The strong charge anisotropy at the B site in MgB$_2$ is completely defined by the valence electrons - a property which sets MgB$_2$ apart from other diborides. The boron EFG in MgB$_2$ is weakly dependent of applied pressure: the B p electron anisotropy increases with pressure, but it is partly compensated by the increase of core charge assymetry. The concentration of holes in bonding $\sigma$ bands is found to decrease slightly from 0.067 to 0.062 holes/B under a pressure of 10 GPa. Despite a small decrease of N(E$_F$), the Hopfield parameter increases with pressure and we believe that the main reason for the reduction under pressure of the superconducting transition temperature, T$_c$, is the strong pressure dependence of phonon frequencies, which is sufficient to compensate the electronic effects.Comment: 12 pages, 3 figure

Electrochemical behavior of chloramphenicol on carbon electrodes in a microelectrochemical cell

Express determination of antibiotics is an extremely important task today. Portable electrochemical microdevices are a viable alternative to traditional methods of analysis. The development of such devices requires the study of redox processes in detail. This article is devoted to the comparative study of the electrochemical behavior of chloramphenicol in water solvents in standard laboratory and portable microelectrochemical cells. It was found that the electrochemical reduction of chloramphenicol proceeds via a 3-electron mechanism to the formation of a dimer. In the transition from the macrocell to the microcell, a decrease in the electrochemical reduction current and a shift of the peak potential to the cathode region are observed, which is apparently associated mainly with the type of the electrode material. The best characteristics of the direct electrochemical response were obtained in the differential pulse voltammetry mode. Under the selected operating parameters, the peak current of the electrochemical reduction of chloramphenicol is linearly dependent on the concentration of the antibiotic in the range of 2∙10–3–1∙10–5 M with a detection limit of 3∙10–5 M. Obtained characteristics are sufficient for the quality control of pharmaceuticals and can be improved through the use of organic and hybrid modifiers of the working electrode surface

Calculation scheme based on the extended equations of DMFT

This work was supported of grant program of the President of Russian Federation MD-6458.2016.2

First principle study of cobalt impurity in bcc Fe with Cu precipitates

Abstract The addition of cobalt was experimentally observed to increase the strength and impact toughness of Cu precipitation hardened steel. In order to understand the mechanism of this strengthening, we studied the effect of cobalt in the bulks and surfaces of bcc Fe and bcc Cu, as well as at the Fe/Cu interface by ab initio density-functional approach. We investigated the cobalt distribution between the Fe matrix and Cu precipitate, and found that cobalt is rejected from the core of the Cu particle. The calculated elastic constants and stacking fault energies show that cobalt does not produce any solid solution softening or hardening in bcc Fe. However, cobalt segregated in the interfacial region increases the cleavage fracture energies and cleavage stress of the Fe/Co/Cu interface. The compressive stress, which arises near the interface due to strong Fe-Co bonds, may serve as a barrier for dislocation motion through the interface resulting in additional hardening