Magnetoelectric coupling in MnTiO3

We give general arguments that show that the linear magnetoelectric effect in antiferromagnetic materials gives rise to a magnetocapacitance anomaly—a divergence of the dielectric constant at the magnetic ordering temperature TN that appears in an applied magnetic field. The measurement of magnetodielectric response thus provides a definitive and experimentally accessiblemethod to recognize antiferromagnetic linear magnetoelectric materials, circumventing the experimental difficulties often involved in measuring electric polarization. We confirm this result experimentally using the example of MnTiO3, which we show to exhibit the linear magnetoelectric effect. No dielectric anomaly is observed at TN in the absence of an applied magnetic field. However, a sharp peak in the dielectric constant appears here when a magnetic field is applied along the c axis, reflecting a linear coupling of the polarization P with the antiferromagnetic order parameter L. In accordance with our theoretical analysis, the dielectric constant close to TN increases with the square of the magnetic field.

Anisotropic Optic Conductivities due to Spin and Orbital Orderings in LaVO3 and YVO3: First-Principles Studies

The anisotropy of low energy (0$\sim$5eV) optical excitations in strongly correlated transition-metal oxides is closely related to the spin and orbital orderings. The recent successes of LDA+$U$ method in describing the magnetic and electronic structures enable us to calculate the optical conductivity from first-principles. The LaVO$_3$ and YVO$_3$, both of which have $3d^2$ configuration and have various spin and orbital ordered phases at low temperature, show distinct anisotropy in the optical spectra. The effects of spin and orbital ordering on the anisotropy are studied in detail based on our first-principles calculations. The experimental spectra of both compounds at low temperature phases can be qualitatively explained with our calculations, while the studies for the intermediate temperature phase of YVO$_3$ suggest the substantial persistence of the low temperature phase at elevated temperature.Comment: 6 pages, 3 figures, accepted by PR

Structural, electronic, and magneto-optical properties of YVO3_3

Optical and magneto-optical properties of YVO$_3$ single crystal were studied in FIR, visible, and UV regions. Two structural phase transitions at 75 K and 200 K were observed and established to be of the first and second order, respectively. The lattice has an orthorhombic $Pbnm$ symmetry both above 200 K as well as below 75 K, and is found to be dimerized monoclinic $Pb11$ in between. We identify YVO$_3$ as a Mott-Hubbard insulator with the optical gap of 1.6 eV. The electronic excitations in the visible spectrum are determined by three $d$-bands at 1.8, 2.4, and 3.3 eV, followed by the charge-transfer transitions at about 4 eV. The observed structure is in good agreement with LSDA+$U$ band structure calculations. By using ligand field considerations, we assigned these bands to the transitions to the $^4A_{2g}$, $^2E_{g} + ^2T_{1g}$, and $^2T_{2g}$ states. The strong temperature dependence of these bands is in agreement with the formation of orbital order. Despite the small net magnetic moment of 0.01 $\mu_B$ per vanadium, the Kerr effect of the order of $0.01^\circ$ was observed for all three $d$-bands in the magnetically ordered phase $T_{\text{N\'eel}}<116 K$. A surprisingly strong enhancement of the Kerr effect was found below 75 K, reaching a maximum of $0.1^\circ$. The effect is ascribed to the non-vanishing net orbital magnetic moment.Comment: Submitted to Phys. Rev.

Entropy Driven Dimerization in a One-Dimensional Spin-Orbital Model

We study a new version of the one-dimensional spin-orbital model with spins S=1 relevant to cubic vanadates. At small Hund's coupling J_H we discover dimerization in a pure electronic system solely due to a dynamical spin-orbital coupling. Above a critical value J_H, a uniform ferromagnetic state is stabilized at zero temperature. More surprisingly, we observe a temperature driven dimerization of the ferrochain, which occurs due to a large entropy released by dimer states. This dynamical dimerization seems to be the mechanism driving the peculiar intermediate phase of YVO_3.Comment: 5 pages, 4 figure

Quantum Phase Transitions in the One-Dimensional S=1 Spin-Orbital Model: Implications for Cubic Vanadates

We investigate ground-state properties and quantum phase transitions in the one-dimensional S=1 spin-orbital model relevant to cubic vanadates. Using the density matrix renormalization group, we compute the ground-state energy, the magnetization and the correlation functions for different values of the Hund's coupling $J_H$ and the external magnetic field. It is found that the magnetization jumps at a certain critical field, which is a hallmark of the field-induced first-order phase transition. The phase transition driven by $J_H$ is also of first order. We also consider how the lattice-induced ferro-type interaction between orbitals modifies the phase diagram, and discuss the results in a context of the first-order phase transition observed in YVO$_3$ at 77K.Comment: 7 pages, 7 figur

Orbital Wave and its Observation in Orbital Ordered Titanates and Vanadates

We present a theory of the collective orbital excitation termed orbital wave in perovskite titanates and vanadates with the triply degenerate $t_{2g}$ orbitals. The dispersion relations of the orbital waves for the orbital ordered LaVO$_3$, YVO$_3$ and YTiO$_3$ are examined in the effective spin-orbital coupled Hamiltonians associated with the Jahn-Teller type couplings. We propose possible scattering processes for the Raman and inelastic neutron scatterings from the orbital wave and calculate the scattering spectra for titanates and vanadates. It is found that both the excitation spectra and the observation methods of the orbital wave are distinct qualitatively from those for the $e_g$ orbital ordered systems.Comment: 9 pages, 7 figure

Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t2g-band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions.Comment: 23 pages, 13 figure

Evidence for orbital ordering in LaCoO3

We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the presence of eg orbital ordering induced by a cooperative Jahn-Teller distortion. We observe an increase of the Jahn-Teller distortion with temperature in agreement with a thermally activated behavior of the Co3+ ions from a low-spin ground state to an intermediate-spin excited state.Comment: Accepted to Phys. Rev.

Computational analysis of transitional airflow through packed columns of spheres using the finite volume technique

Copyright © 2010 Elsevier. NOTICE: this is the author’s version of a work that was accepted for publication in Computers and Chemical Engineering. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computers and Chemical Engineering, Volume 34 Issue 6 (2010), DOI: 10.1016/j.compchemeng.2009.10.013We compare computational simulations of the flow of air through a packed column containing spherical particles with experimental and theoretical results for equivalent beds. The column contained 160 spherical particles at an aspect ratio N=7.14N=7.14, and the experiments and simulations were carried out at particle Reynolds numbers of (RedP=700−5000)(RedP=700−5000). Experimental measurements were taken of the pressure drop across the column and compared with the correlation of Reichelt (1972) using the fitted coefficients of Eisfeld and Schnitzlein (2001). An equivalent computational domain was prepared using Monte Carlo packing, from which computational meshes were generated and analysed in detail. Computational fluid dynamics calculations of the air flow through the simulated bed was then performed using the finite volume technique. Results for pressure drop across the column were found to correlate strongly with the experimental data and the literature correlation. The flow structure through the bed was also analysed in detail

Ferroelectricity Induced by Acentric Spin-Density Waves in YMn2O5

The commensurate and incommensurate magnetic structures of the magnetoelectric system YMn2O5, as determined from neutron diffraction, were found to be spin-density waves lacking a global center of symmetry. We propose a model, based on a simple magnetoelastic coupling to the lattice, which enables us to predict the polarization based entirely on the observed magnetic structure. Our data accurately reproduce the temperature dependence of the spontaneous polarization, particularly its sign reversal at the commensurate-incommensurate transition