Geometric simulation of perovskite frameworks with Jahn-Teller distortions: applications to the cubic manganites

A new approach is presented for modeling perovskite frameworks with disordered Jahn-Teller (JT) distortions and has been applied to study the elastic response of the LaMnO3 structure to defects in the JT ordering. Surprisingly, antiphase domain boundary defects in the pattern of ordered JT octahedra, along the [110] and [110] bonding directions, are found to produce 1D stripe patterns rotated 45 degrees along a* directions, similar to stripe structures observed in these systems. Geometric simulation is shown to be an efficient and powerful approach for finding relaxed atomic structures in the presence of disorder in networks of corner-shared JT-distorted octahedra such as the perovskites. Geometric modeling rapidly relaxes large supercells (thousands of octahedra) while preserving the local coordination chemistry, and shows great promise for studying these complex systems.     

On the effect of inhomogeneous magnetoelectric (flexomagnetoelectric) interaction on the spectrum and properties of magnons in multiferroics

The features of the magnon spectrum in easy-plane multiferroics (such as BiFeO₃), which allow inhomogeneous magnetoelectric (flexomagnetoelectric) interaction P[(L?)L ? LdivL], where L and P are the antiferromagnetic moment and electric polarization, respectively, have been theoretically analyzed. It has been shown that, in contrast to the magnon spectrum of a usual easy-plane antiferromagnet, a multiferroic with this magnetic structure is characterized by, first, the interaction between magnons of both branches propagating along the weak ferromagnetic moment and the appearance of a minimum (or zero) of the frequency of one of the branches, which reflects the instability of the system with respect to the transition to an inhomogeneous state with increasing flexomagnetoelectric interaction and, second, the nonequivalence (nonreciprocity) of the propagation of spin waves along and against the antiferromagnetism vector, which coincides with the toroidal moment in this system.     

Origin of the non-linear pressure effects in perovskite manganites: Buckling of Mn-O-Mn bonds and Jahn-Teller distortion of the MnO6 octahedra induced by pressure

High-pressure resistivity and X-ray diffraction measurements were conducted on La_0.85MnO_3−δ at ∼6 and ∼7 GPa, respectively. At low pressures the metal-insulator transition temperature (T_MI) increases linearly up to a critical pressure, P^* ∼3.4 GPa, followed by reduction in T_MI at higher pressure. Analysis of the bond distances and bond angles reveals that a bandwidth increase drives the increase in T_MI below P^*. The reduction in T_MI at higher pressures is found to result from Jahn-Teller distortions of the MnO₆ octahedra. The role of anharmonic interatomic potentials is discussed.     

Structural, elastic, magnetic and electronic properties of 4d perovskite CaTcO3: a DFT+U investigation

The structural, elastic, magnetic and electronic properties of 4d high Neél temperature perovskite (Pv) CaTcO(3) have been studied using density functional theory plus the Hubbard U (DFT+U) method. The degree of correlations of CaTcO(3) is determined with a reasonable value of U. The compound is found to be an indirect band gap semiconductor with G-type antiferromagnetic ordering and large superexchange interactions. Large anisotropic compression behavior is found that is much alike the case of Pv CaIrO(3) reported by recent high pressure experiment. The b and c axes decrease linearly with pressure whereas the a axis nearly keeps constant and even slightly expands after ~23 GPa. Finally, we predict the single crystal elastic constants and investigate the polycrystalline elastic properties.     

Investigation of the isospin-forbidden reaction6Li(6Li,d 2)10 B 0+,1

Angular distributions of the isospin-forbidden reaction⁶Li(⁶Li, d₂)¹⁰ B _0+,1 were measured at six beam energies in the range from 3 to 8 MeV. The contribution of two-step transfer mechanism to the reaction under consideration was found to be negligible. Hauser-Feshbach model cross sections, obtained with parameters derived from a previous analysis of isospin-allowed reactions in the⁶Li +⁶Li system are consistent with the data, provided a 2% reduction factor reflecting isospin mixing of compound nucleus levels. From this factor an isospin-breaking matrix element of H _c ^{2 1/2}13 keV was deduced. The presence of one broad or several resonances with (J ^P ,T)=(1^–, 1) or (2^–,1) concentrated at an excitation energy of about 30.3 MeV in¹²C seems to be responsible for the observed shape of angular distributions and their energy dependence.This work was supported by Deutsche Forschungsgesellschaft under contact No. Fr575/2-1,2.     

Interface/surface magnetoelectric effects: New routes to the electric field control of magnetism

In this perspective paper, we discuss possible ways to control magnetism using electric-field. Special focus is given to interface/surface magnetoelectric effects, which will become important when the thickness of magnetic films drops to nanoscale.We show that significantly different mechanisms may lead to interface/surface magnetoelectric effects, providing great flexibility to apply such effects. As a result, we propose several protype devices utilizing these novel magnetoelectric effects, and strongly advocate experimental endeavors to realize such devices.     

Electric-field and interface effects on the orientation of Jahn-Teller vacancy distortions in semiconductors

Energy variation of various Jahn-Teller vacancy configurations in thin near-surface layers of a semiconductor is considered. The calculations are made within a model in which each dangling bond near a vacancy is described by the wave function of an electron localized at a defect with a zero-range potential. The Jahn-Teller stabilization energy was assumed to be much smaller than the crystal-field splitting but substantially larger than the energy variations introduced by other perturbations. It is shown that vacancy alignment in semiconductor layers with thickness ?100 Å at liquid-nitrogen temperatures and lower can be most effectively caused by the electric field which can exist in such layers due to a surface-state charge. The direct effect of the interface on both the electronic and nuclear energies of various configurations is weak and can become manifest only in layers less than 10 Å thick at liquidhelium temperature.     

Three-dimensional critical behavior with 2D, 1D, and 0D dimensionality crossover: surface and edge specific heats

The critical behavior at a second order phase transition is characterized by the divergence of the correlation length xi. We have studied the superfluid transition of 4He in a series of experimental cells in which this divergence of xi is modified due to finite-size confinement. In particular, the design of these cells is such that the smallest dimension is kept the same, 1 microm, but the geometry is such that one obtains crossover to dimensionality of 2, 1, and 0. This corresponds to films, channels, and boxes filled with helium. We measure the specific heat and compare these results with theoretical expectations. We identify surface and line specific heat contributions by analyzing the deviation of the specific heat from its behavior in the thermodynamic limit. The design of these cells is made possible by a combination of silicon lithography and direct wafer bonding.     

Antisymmetric exchange interaction,magnetoelectric and magnetodielectric response in structurally distorted G-type antiferromagnetic perovskite: La0.9Gd0.1FeO3

Detailed structural analysis of the X-Ray diffraction pattern of La_0.9Gd_0.1FeO₃ (LGFO) synthesized via the solid state reaction reveals distorted perovskite structure. Magnetization studies show a characteristic of weak ferromagnetism which is believed to be induced by canted anti-ferromagnetically coupled spins. When explored in a wide temperature and frequency range, AC electrical properties reveal interesting relaxation mechanisms. LGFO exhibits relatively high dielectric permittivity (ε′~4×10³) close to room temperature. Temperature dependent magneto-dielectric response appears (magnetodielectric ~−5.5%) even at low magnetic field ~5 kOe. Attractive electrical, magnetic and magnetoelectric properties of the present LGFO at relatively higher temperature makes it a very promising material for application in devices.     

Influence of the degenerate d level and of the Jahn-Teller effect on the manganite electronic structure calculated in the tight-binding approximation

E(k) dispersion curves for the charge carriers in the LaMnO₃-like perovskites were calculated for the basic types of canted antiferromagnetic ordering of the Mn sublattice in the framework of the tight-binding approximation. The E(k) spectrum of the antiferromagnetic structures was calculated for the first time taking into account the degeneracy of the Mn e _g level and the Jahn-Teller distortion of the cubic perovskite structure. This calculation involved diagonalization of the 8×8 Hamiltonian matrix. Analytical expressions for the E(k) function at separate points and symmetry lines of the Brillouin zone were derived. The calculations showed that the properties of the La_1?x Ca_xMnO₃ system do not have electron-hole symmetry.     

Isotope effects in electron spin resonance: the negative ion of cyclo-octatetraene-1-d

Replacement of one hydrogen atom by deuterium in the negative ion of cyclo-octatetraene, makes no significant difference to the electron spin densities at the hydrogen nuclei. This result contrasts with a recent observation that mono-deuteration produces a measurable change in the spin distribution in the benzene negative ion. The difference between the two systems is interpreted in terms of the Jahn-Teller effect.     

Electronic structure,lattice dynamics,and magnetoelectric properties of double perovskite La<Subscript>2</Subscript>CuTiO<Subscript>6</Subscript>

The results of ab initio calculations of the electronic structure, vibrational properties, and the magnetoelectric effect in the La₂CuTiO₆ crystal with double perovskite structure are presented. The lattice dynamics calculation shows the presence of unstable modes in the phonon spectrum of the high-symmetry cubic phase with space group \(Fm\overline 3 m\). Condensation of two most unstable modes belonging to the center and the boundary point X of the Brillouin zone leads to the formation of a nonpolar stable phase with space group P2₁/n. The calculation taking into account spin polarization shows that the magnetic ground state is E*-type antiferromagnetic with doubled magnetic cell and with the two spin-up and two spin-down configuration of magnetic moments of copper ions along the [010] crystallographic direction. Such ordering of magnetic moments leads to polar space group and polarization formation. The polarization magnitude is estimated as 71 μC/m².     

Optical model and DWBA analysis of the7Li(d,d)- and7Li(d,p 0)-reactions in the energy region 1.0 to 2.6 MeV

Absolute differential cross sections for the elastic scattering of deuterons by⁷Li have been determined in the energy range of 1.0 to 2.6 MeV. Two excitation curves measured at laboratory angles of 90° and 160° vary smoothly with energy. At higher energies an extremely strong enhancement of the cross section relative to the Rutherford value was observed at large angles. It was, however, possible to find realistic optical potentials that describe these distributions fairly well over the whole energy region. For two of these potentials good fits could be obtained with DWBA calculations on the⁷Li (d, p ₀)-reaction, one of them yielding a spectroscopic factor in close agreement with shell model predictions.