Charge and Spin Ordering in the Mixed Valence Compound LuFe2O4

Landau theory and symmetry considerations lead us to propose an explanation for several seemingly paradoxical behaviors of charge ordering (CO) and spin ordering (SO) in the mixed valence compound LuFe2O4. Both SO and CO are highly frustrated. We analyze a lattice gas model of CO within mean field theory and determine the magnitude of several of the phenomenological interactions. We show that the assumption of a continuous phase transition at which CO or SO develops implies that both CO and SO are incommensurate. To explain how ferroelectric fluctuations in the charge disordered phase can be consistent with an antiferroelectric ordered phase, we invoke an electron-phonon interaction in which a low energy (20meV) zone-center transverse phonon plays a key role. The energies of all the zone-center phonons are calculated from first principles. We give a Landau analysis which explains SO and we discuss a model of interactions which stabilizes the SO state, if it is assumed commensurate. However, we suggest a high resolution experimental determination to see whether this phase is really commensurate, as believed up to now. The applicability of representation analysis is discussed. A tentative explanation for the sensitivity of the CO state to an applied magnetic field in field-cooled experiments is given.Comment: 36 pages, 17 figure

Spin Dynamics of Trimers on a Distorted Kagom\'e Lattice

We treat the ground state, elementary excitations, and neutron scattering cross section for a system of trimers consisting of three tightly bound spins 1/2 on a distorted Kagom\'e lattice, subject to isotropic nearest neighbor (usually antiferromagnetic) Heisenberg interactions. The interactions between trimers are assumed to be weak compared to the intra trimer interactions. We compare the spin-wave excitation spectrum of trimers with that obtained from standard spin-wave theory and attribute the differences at low energy to the fact that the trimer formulation includes exactly the effects of intra-trimer zero point motion. Application to existing systems is briefly discussed.Comment: 20 pages, 10 figure

Magnetic Structure and Spin Waves in the Kagom\'{e} Jarosite compound KFe3(SO4)2(OH)6{\bf KFe_3(SO_4)_2(OH)_6}

We present a detailed study of the magnetic structure and spin waves in the Fe jarosite compound ${\rm KFe_3(SO_4)_2(OH)_6}$ for the most general Hamiltonian involving one- and two-spin interactions which are allowed by symmetry. We compare the calculated spin-wave spectrum with the recent neutron scattering data of Matan {\it et al.} for various model Hamiltonians which include, in addition to isotropic Heisenberg exchange interactions between nearest ($J_1$) and next-nearest ($J_2$) neighbors, single ion anisotropy and Dzyaloshinskii-Moriya (DM) interactions. We concluded that DM interactions are the dominant anisotropic interaction, which not only fits all the splittings in the spin-wave spectrum but also reproduces the small canting of the spins out of the Kagom\'e plane. A brief discussion of how representation theory restricts the allowed magnetic structure is also given.Comment: 23 pages, 17 figures, submitted to Phys. Rev. B (March 2006

Structural, Vibrational and Thermodynamic Properties of AgnCu34-n Nanoparticles

We report results of a systematic study of structural, vibrational and thermodynamical properties of 34-atom bimetallic nanoparticles from the AgnCu34-n family using model interaction potentials as derived from the embedded atom method and in the harmonic approximation of lattice dynamics. Systematic trends in the bond length and dynamical properties can be explained largely on arguments based on local coordination and elemental environment. Thus increase in the number of silver atoms in a given neighborhood introduces a monotonic increase in bond length while increase of the copper content does the reverse. Moreover, based on bond lengths of the lowest coordinated (6 and 8) copper atoms with their nearest neighbors (Cu atoms), we find that the nanoparticles divide into two groups with average bond length either close to (~ 2.58 A) or smaller (~ 2.48 A) than that in bulk copper, accompanied by characteristic features in their vibrational density of states. For the entire set of nanoparticles, vibrational modes are found above the bulk bands of copper/silver. Furthermore, a blue shift in the high frequency end with increasing number of copper atoms in the nanoparticles is traced to a shrinkage of bond lengths from bulk values. The vibrational densities of states at the low frequency end of the spectrum scale linearly with frequency as for single element nanoparticles, however, the effect is more pronounced for these nanoalloys. The Debye temperature was found to be about one third of that of the bulk for pure copper and silver nanoparticles with a non-linear increase with increasing number of copper atoms in the nanoalloys.Comment: 37 pages, 12 figure

Towards a Microscopic Model of Magnetoelectric Interactions in Ni3V2O8

We develop a microscopic magnetoelectric coupling in Ni$_3$V$_2$O$_8$ (NVO) which gives rise to the trilinear phenomenological coupling used previously to explain the phase transition in which magnetic and ferroelectric order parameters appear simultaneously. Using combined neutron scattering measurements and first-principles calculations of the phonons in NVO, we determine eleven phonons which can induce the observed spontaneous polarization. Among these eleven phonons, we find that a few of them can actually induce a significant dipole moment. Using the calculated atomic charges, we find that the required distortion to induce the observed dipole moment is very small (~0.001 \AA) and therefore it would be very difficult to observe the distortion by neutron-powder diffraction. Finally, we identify the derivatives of the exchange tensor with respect to atomic displacements which are needed for a microscopic model of a spin-phonon coupling in NVO and which we hope will be obtained from a fundamental quantum calculation such as LDA+U. We also analyze two toy models to illustrate that the Dzyaloskinskii-Moriya interaction is very important for coexisting of magnetic and ferroelectric order but it is not the only mechanism when the local site symmetry of the system is low enough.Comment: 20 pages, 10 figure

Activities of two Major Lichen Compounds, Diffractaic Acid and Usnic Acid against Leptinotarsa decemlineata Say, 1824 (Coleoptera: Chrysomelidae)

Two major lichen compounds (diffractaic and usnic acids), isolated from Usnea longissima Ach. were tested against 4th instar larvae and adults of the Colorado potato beetle, Leptinotarsa decemlineata Say for 24, 48, 72 and 96 h under laboratory conditions. Durations and mortalities were recorded at various concentrations (1.25, 2.5, 5, and 10 mg. ml-1). Results showed that secondary metabolites of U. longissima had a significant insecticidal potential against larvae and adults of L. decemlineata. Mortality rates after 96 h of treatment, with the highest concentration (10 mg. ml-1) of diffractaic and usnic acids, were 100 and 70% for adults and 100 and 80% for larvae, respectively. No mortality was observed in the control treatment. Bioassay tests with diffractaic and usnic acids revealed that the 96 h median lethal concentration (LC50) values were 1.783 and 4.048 mg. ml-1 for adults and 1.509 and 2.759 mg. ml-1, for larvae of L. decemlineata, respectively. The present results suggest that the lichen secondary metabolites may have a potential action for control of L. decemlineata 4th instar larvae and adults

Hidden Symmetries and their Consequences in t2gt_{2g} Cubic Perovskites

The five-band Hubbard model for a $d$ band with one electron per site is a model which has very interesting properties when the relevant ions are located at sites with high (e. g. cubic) symmetry. In that case, if the crystal field splitting is large one may consider excitations confined to the lowest threefold degenerate $t_{2g}$ orbital states. When the electron hopping matrix element ($t$) is much smaller than the on-site Coulomb interaction energy ($U$), the Hubbard model can be mapped onto the well-known effective Hamiltonian (at order $t^{2}/U$) derived by Kugel and Khomskii (KK). Recently we have shown that the KK Hamiltonian does not support long range spin order at any nonzero temperature due to several novel hidden symmetries that it possesses. Here we extend our theory to show that these symmetries also apply to the underlying three-band Hubbard model. Using these symmetries we develop a rigorous Mermin-Wagner construction, which shows that the three-band Hubbard model does not support spontaneous long-range spin order at any nonzero temperature and at any order in $t/U$ -- despite the three-dimensional lattice structure. Introduction of spin-orbit coupling does allow spin ordering, but even then the excitation spectrum is gapless due to a subtle continuous symmetry. Finally we showed that these hidden symmetries dramatically simplify the numerical exact diagonalization studies of finite clusters.Comment: 26 pages, 3 figures, 520 KB, submitted Phys. Rev.

Discrete element modelling of hydraulic fracture interaction with natural fractures in shale formations

Research presented in this paper aimed at establishing a better understanding of natural fracture (NF)/hydraulic fracture (HF) interaction mechanisms and fracture network development in naturally fractured and nonhomogeneous shale formations through numerical modelling using the two-dimensional particle flow code (PFC2D). Hydraulic fracture propagation was firstly modelled in a 30 m x 30 m model representing intact rock by bonded particle method (BPM), which served as a base case in the research. Then a single, deterministic natural fracture was embedded into the same model by a smooth joint contact model (SJM) to investigate different NF/HF interaction mechanisms under a range of different conditions by varying the angle of approach, differential horizontal stress, and the mechanical properties of a fracture within the model. Based on the parametric research findings, number and diversity of natural fractures in the model were increased both deterministically and stochastically, and the results are compared and discussed

Noncovalent funstionalization of mesoporous silica nanoparticles with amphiphilic peptides

Cataloged from PDF version of article.The surface of mesoporous silica nanoparticles (MSNs) has been modified for enhancing their cellular uptake, cell targeting, bioimaging, and controlled drug release. For this purpose, covalent anchorage on the silica surface was predominantly exploited with a wide range of bioactive molecules. Here, we describe a facile self-assembly method to prepare a hybrid peptide silica system composed of octyl-modified mesoporous silica nanoparticles (MSNs) and peptide amphiphiles (PAs). The hydrophobic organosilane surface of mesoporous silica was coated with amphiphilic peptide molecules. The peptide functionalized particles exhibited good cyto-compatibility with vascular smooth muscle and vascular endothelial cells. The peptide coating also improved the cellular uptake of particles up to 6.3 fold, which is promising for the development of highly efficient MSN based theranostic agents. © 2014 the Partner Organisations