58 research outputs found
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. The calculated spectrum and azimuthal angle dependence at the Mn
-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 -edge, caused by
the tilting of the MnO 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
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