Magnetic properties of undoped Cu2O fine powders with magnetic impurities and/or cation vacancies

Fine powders of micron- and submicron-sized particles of undoped Cu2O semiconductor, with three different sizes and morphologies have been synthesized by different chemical processes. These samples include nanospheres 200 nm in diameter, octahedra of size 1 micron, and polyhedra of size 800 nm. They exhibit a wide spectrum of magnetic properties. At low temperature, T = 5 K, the octahedron sample is diamagnetic. The nanosphere is paramagnetic. The other two polyhedron samples synthesized in different runs by the same process are found to show different magnetic properties. One of them exhibits weak ferromagnetism with T_C = 455 K and saturation magnetization, M_S = 0.19 emu/g at T = 5 K, while the other is paramagnetic. The total magnetic moment estimated from the detected impurity concentration of Fe, Co, and Ni, is too small to account for the observed magnetism by one to two orders of magnitude. Calculations by the density functional theory (DFT) reveal that cation vacancies in the Cu2O lattice are one of the possible causes of induced magnetic moments. The results further predict that the defect-induced magnetic moments favour a ferromagnetically coupled ground state if the local concentration of cation vacancies, n_C, exceeds 12.5%. This offers a possible scenario to explain the observed magnetic properties. The limitations of the investigations in the present work, in particular in the theoretical calculations, are discussed and possible areas for further study are suggested.Comment: 20 pages, 5 figures 2 tables, submitted to J Phys Condense Matte

Effect of temperature-dependent shape anisotropy on coercivity with aligned Stoner-Wohlfarth soft ferromagnets

The temperature variation effect of shape anisotropy on the coercivity, HC(T), for the aligned Stoner-Wohlfarth (SW) soft ferromagnets, such as fcc Ni, fcc Co and bcc Fe, are investigated within the framework of Neel-Brown (N-B) analysis. An extended N-B equation is thus proposed,by introducing a single dimensionless correction function, the reduced magnetization, m(\tao) = MS(T)/MS(0), in which \tao = T/TC is the reduced temperature, MS(T) is the saturation magnetization, and TC is the Curie temperature. The factor, m(\tao), accounts for the temperature-dependent effect of the shape anisotropy. The constants, H0 and E0, are for the switching field at zero temperature and the potential barrier at zero field, respectively. According to this newly derived equation, the blocking temperature above which the properties of superparamagnetism show up is described by the expression, TB = E0m^2(\tao)/[kBln(t/t0)], with the extra correction factor m^2(\tao). The possible effect on HC(T) and the blocking temperature, TB, attributed to the downshift of TC resulting from the finite size effect has been discussed also.Comment: 22 pages, 2 figures, 1 table, Accepted by Phys. Rev.

The resource investigation and community structure characteristics of mycorrhizal fungi associated with Chinese fir

Chinese fir is one of the most important commercial timber species in south China. Mycorrhizal fungi has been applied in many trees and showed important effect on enhancing the productive forces and the soil activities, but there is little report about the mycorrhizal fungi on Chinese fir. So this paper investigated the mycorrhizal fungi resources of Chinese fir in Hunan province and analyzed the relation of community with the environment factors. The results showed that, abuscular mycorrhizal fungi (AMF) existed universally in the roots of Chinese fir. 75 specimen of AMF spores were isolated by wet-sieved method from this collection of the rhizosphere soils. They were identified by morphologic method to 4 genera and 9 species of AMF, which 5 species belong to Glomus, 1 of Gigaspora, 2 of Acaulospora and 1 of Scutellospora. In the isolated AMF, the importance value of Glomus mosseae, Glomus intraradices and Acaulospora laevis were more than 50% and the spore number of them was significantly higher than other species. These 3 species of AMF were considered as the dominate species in rhizosphere soil of Chinese fir in Hunan province. This research also indicated that, mycorrhiza forming was associated with the environment factors. The AMF spores density has the extremely remarkable correlational dependence with vegetation quantity in Chinese Fir forest (r2=0.943, p < 0.05). Mycorrhiza distribution also associated with seasons and forest age; the most active season of mycorrhiza was between spring and summer and the natural AMF infection rate was increased along with the increasing of forest age. The results will not only provide the theory basis for exploitation and using of mycorrhizal resource, but also enhance the survival rate of seedling and prevent the soil degradation and conserve of soil against erosion.Key words: Mycorrhizal fungi, vesicle-abuscular, Chinese fir, mycorrhizal inocula

Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion

We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellman-Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEXSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8,0) boron-nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of accuracy required in a practical DFT calculation

On exploiting priority relation graph for reliable multi-path communication in mobile social networks

© 2018 Elsevier Inc. A mobile social network (MSN) consists of certain amount of mobile users with social characteristics, and it provides data delivery concerning social relationships between mobile users. In MSN, ordinary people contact each other more frequently if they have more social features in common. In this paper, we apply a new topology structure–priority relation graph (PRG) to evaluate the data delivery routing in MSN on the system-level. By using the natural order of nodes’ representation, the diameter, the regular degree and the multi-path technology, we determine the priority relation graph-based social feature routing (PRG-SFR) algorithm to find disjointed multi-paths in MSN. Here, the multi-path technology can be exploited for ensuring that, between each pair of sender and receiver, the important information can be delivered through a highly reliable path. Then we calculate the tolerant ability of ‘faults’ and estimate the availability of MSN on the theoretical level. Finally, we analyze the efficiency of PRG-SFR algorithm from the numerical standpoint in terms of fault tolerance, forwarding number, transmission time and delivery rate. Moreover, we make comparisons between PRG-SFR algorithm and certain state-of-the-art technologies

Disorder enabled band structure engineering of a topological insulator surface

Three dimensional topological insulators are bulk insulators with $\mathbf{Z}_2$ topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by non-magnetic disorder, and have been adopted as the basis for a wide range of proposals to achieve new quasiparticle species and device functionality. Recent studies have yielded a surprise by showing that in spite of resisting localization, topological insulator surface electrons can be reshaped by defects into distinctive resonance states. Here we use numerical simulations and scanning tunneling microscopy data to show that these resonance states have significance well beyond the localized regime usually associated with impurity bands. At native densities in the model Bi$_2$X$_3$ (X=Bi, Te) compounds, defect resonance states are predicted to generate a new quantum basis for an emergent electron gas that supports diffusive electrical transport

In silico cloning and bioinformatic analysis of PEPCK gene in Fusarium oxysporum

Phosphoenolpyruvate carboxykinase (PEPCK), a critical gluconeogenic enzyme, catalyzes the first committed step in the diversion of tricarboxylic acid cycle intermediates toward gluconeogenesis. According to the relative conservation of homologous gene, a bioinformatics strategy was applied toclone Fusarium oxysporum phosphoenolpyruvate carboxykinase gene (PEPCK) by blasting search of EST database with homologous gene cDNA of Neurospora crassa and identified. Some characters of the PEPCK that were analyzed and predicted by the tools of bioinformatics in the following aspects include the composition of amino acid sequences, physical and chemical properties, O-glycosylation site, hydrophobicity or hydrophilicity, secondary and tertiary structure of the protein and function. These results showed that the full-length of PEPCK was 1771 bp and it contained a complete ORF (1575 bp), encoded 524 amino acids, which is much conserved in ascomycetes. The calculated molecular weight of PEPCK was 58358.2 Da, theoretical pI of 6.84. It has 20 -helices, 37 sheets, and 12glycosylation sites. It was a hydrophilic and stable protein with active site, ATP -binding site, metalbinding site and substrate-binding site