Inhomogeneous Magnetism in La-doped CaMnO3. (II) Mesoscopic Phase Separation due to Lattice-coupled FM Interactions

A detailed investigation of mesoscopic magnetic and crystallographic phase separation in Ca(1-x)La(x)MnO3, 0.00<=x<=0.20, is reported. Neutron powder diffraction and DC-magnetization techniques have been used to isolate the different roles played by electrons doped into the eg level as a function of their concentration x. The presence of multiple low-temperature magnetic and crystallographic phases within individual polycrystalline samples is argued to be an intrinsic feature of the system that follows from the shifting balance between competing FM and AFM interactions as a function of temperature. FM double-exchange interactions associated with doped eg electrons are favored over competing AFM interactions at higher temperatures, and couple more strongly with the lattice via orbital polarization. These FM interactions thereby play a privileged role, even at low eg electron concentrations, by virtue of structural modifications induced above the AFM transition temperatures.Comment: 8 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

Theory of Kondo lattices and its application to high-temperature superconductivity and pseudo-gaps in cuprate oxides

A theory of Kondo lattices is developed for the t-J model on a square lattice. The spin susceptibility is described in a form consistent with a physical picture of Kondo lattices: Local spin fluctuations at different sites interact with each other by a bare intersite exchange interaction, which is mainly composed of two terms such as the superexchange interaction, which arises from the virtual exchange of spin-channel pair excitations of electrons across the Mott-Hubbard gap, and an exchange interaction arising from that of Gutzwiller's quasi-particles. The bare exchange interaction is enhanced by intersite spin fluctuations developed because of itself. The enhanced exchange interaction is responsible for the development of superconducting fluctuations as well as the Cooper pairing between Gutzwiller's quasi-particles. On the basis of the microscopic theory, we develop a phenomenological theory of low-temperature superconductivity and pseudo-gaps in the under-doped region as well as high-temperature superconductivity in the optimal-doped region. Anisotropic pseudo-gaps open mainly because of d\gamma-wave superconducting low-energy fluctuations: Quasi-particle spectra around (\pm\pi/a,0) and (0,\pm\pi/a), with a the lattice constant, or X points at the chemical potential are swept away by strong inelastic scatterings, and quasi-particles are well defined only around (\pm\pi/2a,\pm\pi/2a) on the Fermi surface or line. As temperatures decrease in the vicinity of superconducting critical temperatures, pseudo-gaps become smaller and the well-defined region is extending toward X points. The condensation of d\gamma-wave Cooper pairs eventually occurs at low enough temperatures when the pair breaking by inelastic scatterings becomes small enough.Comment: 15 pages, 14 figure

Ab initio calculation of resonant X-ray scattering in Manganites

We study the origin of the resonant x-ray signal in manganites and generalize the resonant cross-section to the band structure framework. With {\it ab initio} LSDA and LSDA+U calculations we determine the resonant x-ray spectrum of LaMnO$_3$. The calculated spectrum and azimuthal angle dependence at the Mn $K$-edge reproduce the measured data without adjustable parameters. The intensity of this signal is directly related to the orthorhombicity of the lattice. We also predict a resonant x-ray signal at the La $L$-edge, caused by the tilting of the MnO$_6$ octahedra. This shows that the resonant x-ray signal in the hard x-ray regime can be understood in terms of the band structure of a material and is sensitive to the fine details of crystal structure.Comment: 4 pages, 4 figures, accepted for publication in Phys. Rev.

Ordering and Fluctuation of Orbital and Lattice Distortion in Perovskite Manganese Oxides

Roles of orbital and lattice degrees of freedom in strongly correlated systems are investigated to understand electronic properties of perovskite Mn oxides such as La_{1-x}Sr_{x}MnO_{3}. An extended double-exchange model containing Coulomb interaction, doubly degenerate orbitals and Jahn-Teller coupling is derived under full polarization of spins with two-dimensional anisotropy. Quantum fluctuation effects of Coulomb interaction and orbital degrees of freedom are investigated by using the quantum Monte Carlo method. In undoped states, it is crucial to consider both the Coulomb interaction and the Jahn-Teller coupling in reproducing characteristic hierarchy of energy scales among charge, orbital-lattice and spin degrees of freedom in experiments. Our numerical results quantitatively reproduce the charge gap amplitude as well as the stabilization energy and the amplitude of the cooperative Jahn-Teller distortion in undoped compounds. Upon doping of carriers, in the absence of the Jahn-Teller distortion, critical enhancement of both charge compressibility and orbital correlation length is found with decreasing doping concentration. These are discussed as origins of strong incoherence in charge dynamics. With the Jahn-Teller coupling in the doped region, collapse of the Jahn-Teller distortion and instability to phase separation are obtained and favorably compared with experiments. These provide a possible way to understand the complicated properties of lightly doped manganites.Comment: 22 pages RevTeX including 25 PS figures, submitted to Phys.Rev.B, replaced version; two figures are replaced by Fig.17 with minor changes in the tex

Psychology and aggression

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/68264/2/10.1177_002200275900300301.pd

Diffraction diagnosis of protein folding in gap junction connexons

To diagnose the regular polypeptide conformation in gap junction membranes, the x-ray intensities diffracted from oriented specimens have been separated into a modulated component due to the coherently ordered portion of the channel-forming pairs of connexon hexamers and a diffuse component due to the disordered parts. The spherically averaged ordered protein diffraction, in the resolution range 15–4 A, was compared with intensity curves calculated from the Fourier transforms of proteins representative of the major tertiary structural classes. From this comparison the alpha-helical content of the ordered portion of the connexon was estimated to be approximately 60%. Calculation of cylindrically averaged patterns for oriented distributions of alpha-helical and beta-sheet proteins demonstrated that the ratio of the modulated diffracted intensity near 5 A spacing on the meridian and 10 A spacing on the equator observed from the gap junctions can be accounted for by alpha-helical segments inclined relative to the connexon axis. Model dimers of connexonlike hexamers were constructed from alpha-helix bundle proteins to correlate features in the calculated diffraction patterns with the model parameters. On the basis of these correlations, the ordered gap junction diffraction data indicate that alpha-helical segments centered at 38 A from the midplane of the gap have a mean radial location approximately 24 A from the hexamer axis, and an axial projected length of approximately 35 A. Thus, these alpha-helical segments traverse the hydrocarbon core of the lipid bilayer, as expected for the four hydrophobic sequences of the connexin molecule