Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe

External pressure driven phase transitions of FeSe are predicted using ab initio calculations. The calculations reveal that α-FeSe makes transitions to NiAs-type, MnP-type, and CsCl-type FeSe. Transitions from NiAs-type to MnP-type and CsCl-type FeSe are also predicted. MnP-type FeSe is also found to be able to transform to CsCl-type FeSe, which is easier from α-FeSe than the transition to MnP-type FeSe, but comparable to the transition from NiAs-type FeSe. The calculated electronic structures show that all phases of FeSe are metallic, but the ionic interaction between Fe-Se bonds becomes stronger and the covalent interaction becomes weaker when the structural phase transition occurs from α-FeSe to the other phases of FeSe. The experimentally observed decrease in T(c) of superconducting α-FeSe at high pressure may be due to a structural/magnetic instability, which exists at high pressure. The results suggest an increase of the T(c) of α-FeSe if such phase transitions are frustrated by suitable methods.     

潜伏期和染病期均具有传染性的媒介传染病模型的全局稳定性分析

讨论潜伏期和染病期均具有传染性的媒介传染病模型.得到模型基本再生数的表达式,证明了当基本再生数小于1时,无病平衡点是全局渐近稳定的,此时疾病消亡;当基本再生数大于1时,无病平衡点是不稳定的,系统存在全局渐近稳定的地方病平衡点,此时,疾病将在人群中持续存在,数值模拟验证了理论结果.     

Enhancement of electrical properties due to Cr substitution in Co-ferrite nanoparticles synthesized by two chemical techniques

Nanocrystalline cobalt ferrites with nominal composition CoCr_xFe_2−xO₄ ranging from x=0.0 to 0.5 with step increment of 0.25 were prepared by sol–gel auto combustion and chemical co-precipitation techniques. A comparative study of structural, electrical and magnetic properties of these ferrites has been measured using different characterization techniques. Structural and micro-structural studies were measured using X-ray diffraction, Fourier transform infra-red spectroscopy (FTIR), scanning electron microscopy and atomic force microscopy. Crystallite sizes of the series are within the range of 12–29±2 nm. Lattice parameters decrease by increasing Cr³⁺ concentration. FTIR confirms the presence of two lattice absorption bands. DC electrical resistivity increases to a value of ∼10¹⁰ Ω-cm with increase in Cr³⁺ concentration, but the most significant increase is in samples prepared by sol–gel combustion. Dielectric properties have been measured as a function of frequency at room temperature. Dielectric loss decreases to 0.1037 and 0.0108 at 5 MHz for chemical co-precipitation and sol–gel combustion, respectively. Impedance measurements further helped in analyzing the electrical properties and to separate the grain and grain boundary resistance effects using a complex impedance analysis. Magnetic parameters were studied using a vibrating sample magnetometer in the applied field of 10 kOe. The saturation magnetization decreased from 63 to 10.8 emu/gm with increase in Cr³⁺ concentration.     

Synthesis of non-symmetrical 3,5-diamidobenzyl amines, ethers and sulfides

A straightforward synthesis of non-symmetrical 3,5-diamidobenzyl amines, ethers and sulfides starting from 3,5-dinitrobenzoic acid is reported. Functionalization of the benzylic position is only achieved after formation of the two amides, otherwise benzylic hydrogenolysis occurs during nitro group reduction.     

Double-exchange ferromagnetism in the partially-filled one-dimensional Kondo lattice model

We investigate the incompletely saturated ferromagnetic phase which occurs at strong-coupling in the partially-filled one-dimensional (1D) Kondo lattice model. The double-exchange interaction responsible for the ferromagnetic ordering is absent in dilute Kondo systems, and is a missing element in nearly all theoretical treatments of the model. We discuss how: 1) double-exchange arises in the system, even though the Kondo coupling is antiferromagnetic, and show that at strong-coupling it favors an alignment of the spins of unpaired localized moments; and 2) how this determines the ground-state phase diagram, and properties of the localized moments.     

Mössbauer study of elemental substitution in Nd18Fe76B6 alloy

Fe-rich Nd-Fe-B permanent magnetic materials are of great technological interest because of their superior magnetic properties such as coercivity and large energy products. These properties can be further enhanced by the substitution of Nd or Fe. We are presenting the results of atomic replacement of iron by Ga, Dy, Nb and Si, in the base material N₁₈Fe_{7 6}B₆, obtained by Mössbauer spectroscopy. It is observed that the net magnetization decreases for all compositions with the substitution of these elements.     

A Robust,Precious‐Metal‐Free Dye‐Sensitized Photoanode for Water Oxidation: A Nanosecond‐Long Excited‐State Lifetime through a Prussian Blue Analogue

Herein, we establish a simple synthetic strategy affording a heterogeneous, precious metal‐free, dye‐sensitized photoelectrode for water oxidation, which incorporates a Prussian blue (PB) structure for the sensitization of TiO₂ and water oxidation catalysis. Our approach involves the use of a Fe(CN)₅ bridging group not only as a cyanide precursor for the formation of a PB‐type structure but also as an electron shuttle between an organic chromophore and the catalytic center. The resulting hetero‐functional PB‐modified TiO₂ electrode demonstrates a low‐cost and easy‐to‐construct photoanode, which exhibits favorable electron transfers with a remarkable excited state lifetime on the order of nanoseconds and an extended light absorption capacity of up to 500 nm. Our approach paves the way for a new family of precious metal‐free robust dye‐sensitized photoelectrodes for water oxidation, in which a variety of common organic chromophores can be employed in conjunction with CoFe PB structures.     

Phyto-Extract-Mediated Synthesis of Silver Nanoparticles Using Aqueous Extract of Sanvitalia procumbens,and Characterization,Optimization and Photocatalytic Degradation of Azo Dyes Orange G and Direct Blue-15

Green synthesis of silver nanoparticles (AgNPs) employing an aqueous plant extract has emerged as a viable eco-friendly method. The aim of the study was to synthesize AgNPs by using plant extract of Sanvitalia procumbens (creeping zinnia) in which the phytochemicals present in plant extract act as a stabilizing and reducing agent. For the stability of the synthesized AgNPs, different parameters like AgNO₃ concentration, volume ratios of AgNO₃, temperature, pH, and contact time were studied. Further, AgNPs were characterized by UV–visible spectroscopy, FT-IR (Fourier Transform Infrared Spectroscopy), XRD (X-ray Diffraction), SEM (Scanning Electron Microscopy), and EDX (Energy Dispersive X-ray Spectrometer) analysis. FT-IR analysis showed that the plant extract contained essential functional groups like O–H stretching of carboxylic acid, N–H stretching of secondary amides, and C–N stretching of aromatic amines, and C–O indicates the vibration of alcohol, ester, and carboxylic acid that facilitated in the green synthesis of AgNPs. The crystalline nature of synthesized AgNPs was confirmed by XRD, while the elemental composition of AgNPs was detected by energy dispersive X-ray analysis (EDX). SEM studies showed the mean particle diameter of silver nanoparticles. The synthesized AgNPs were used for photocatalytic degradation of Orange G and Direct blue-15 (OG and DB-15), which were analyzed by UV-visible spectroscopy. Maximum degradation percentage of OG and DB-15 azo dyes was observed, without any significant silver leaching, thereby signifying notable photocatalytic properties of AgNPs.