286 research outputs found
Direct observation of localization in the minority-spin-band electrons of magnetite below the Verwey temperature
Two-dimensional spin-uncompensated momentum density distributions, s, were reconstructed in magnetite at 12K and 300K from
several measured directional magnetic Compton profiles. Mechanical de-twinning
was used to overcome severe twinning in the single crystal sample below the
Verwey transition. The reconstructed in the first
Brillouin zone changes from being negative at 300 K to positive at 12 K. This
result provides the first clear evidence that electrons with low momenta in the
minority spin bands in magnetite are localized below the Verwey transition
temperature.Comment: 13 pages, 4 figures, accepted in Physical Review
A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al
We report high-resolution Compton profiles (CP's) of Al along the three
principal symmetry directions at a photon energy of 59.38 keV, together with
corresponding highly accurate theoretical profiles obtained within the
local-density approximation (LDA) based band-theory framework. A good accord
between theory and experiment is found with respect to the overall shapes of
the CP's, their first and second derivatives, as well as the anisotropies in
the CP's defined as differences between pairs of various CP's. There are
however discrepancies in that, in comparison to the LDA predictions, the
measured profiles are lower at low momenta, show a Fermi cutoff which is
broader, and display a tail which is higher at momenta above the Fermi
momentum. A number of simple model calculations are carried out in order to
gain insight into the nature of the underlying 3D momentum density in Al, and
the role of the Fermi surface in inducing fine structure in the CP's. The
present results when compared with those on Li show clearly that the size of
discrepancies between theoretical and experimental CP's is markedly smaller in
Al than in Li. This indicates that, with increasing electron density, the
conventional picture of the electron gas becomes more representative of the
momentum density and that shortcomings of the LDA framework in describing the
electron correlation effects become less important.Comment: 7 pages, 6 figures, regular articl
Tricritical Behavior in Charge-Order System
Tricritical point in charge-order systems and its criticality are studied for
a microscopic model by using the mean-field approximation and exchange Monte
Carlo method in the classical limit as well as by using the Hartree-Fock
approximation for the quantum model. We study the extended Hubbard model and
show that the tricritical point emerges as an endpoint of the first-order
transition line between the disordered phase and the charge-ordered phase at
finite temperatures. Strong divergences of several fluctuations at zero
wavenumber are found and analyzed around the tricritical point. Especially, the
charge susceptibility chi_c and the susceptibility of the next-nearest-neighbor
correlation chi_R are shown to diverge and their critical exponents are derived
to be the same as the criticality of the susceptibility of the double occupancy
chi_D0. The singularity of conductivity at the tricritical point is clarified.
We show that the singularity of the conductivity sigma is governed by that of
the carrier density and is given as
|sigma-sigma_c|=|g-g_c|^{p_t}Alog{|g-g_{c}|}+B), where g is the effective
interaction of the Hubbard model, sigma_c g_c represents the critical
conductivity(interaction) and A and B are constants, respectively. Here, in the
canonical ensemble, we obtain p_t=2beta_t=1/2 at the tricritical point. We also
show that p_t changes into p_{t}'=2beta=1 at the tricritical point in the
grand-canonical ensemble when the tricritical point in the canonical ensemble
is involved within the phase separation region. The results are compared with
available experimental results of organic conductor (DI-DCNQI)2Ag.Comment: 20 pages, 32 figures, to appear in J. Phys. Soc. Jpn.
Vol.75(2006)No.
A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy
We present a novel technique for enhancing Fermi surface (FS) signatures in
the 2D distribution obtained after the 3D momentum density in a crystal is
projected along a specific direction in momentum space. These results are
useful for investigating fermiology via high resolution Compton scattering and
positron annihilation spectroscopies. We focus on the particular case of the
(110) projection in an fcc crystal where the standard approach based on the use
of the Lock-Crisp-West (LCW) folding theorem fails to give a clear FS image due
to the strong overlap with FS images obtained through projection from higher
Brillouin zones. We show how these superposed FS images can be disentangled by
using a selected set of reciprocal lattice vectors in the folding process. The
applicability of our partial folding scheme is illustrated by considering
Compton spectra from an Al-3at%Li disordered alloy single crystal. For this
purpose, high resolution Compton profiles along nine directions in the (110)
plane were measured. Corresponding highly accurate theoretical profiles in
Al-3at%Li were computed within the local density approximation (LDA)-based
Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA)
first-principles framework. A good level of overall accord between theory and
experiment is obtained, some expected discrepancies reflecting electron
correlation effects notwithstanding, and the partial folding scheme is shown to
yield a clear FS image in the (110) plane in Al-3%Li.Comment: 24 pages, 8 figures, to appear in Phys. Rev.
Experimental magnetic form factors in Co3V2O8: A combined study of ab initio calculations, magnetic Compton scattering and polarized neutron diffraction
We present a combination of ab initio calculations, magnetic Compton
scattering and polarized neutron experiments, which elucidate the density
distribution of unpaired electrons in the kagome staircase system Co3V2O8. Ab
initio wave functions were used to calculate the spin densities in real and
momentum space, which show good agreement with the respective experiments. It
has been found that the spin polarized orbitals are equally distributed between
the t2g and the eg levels for the spine (s) Co ions, while the eg orbitals of
the cross-tie (c) Co ions only represent 30% of the atomic spin density.
Furthermore, the results reveal that the magnetic moments of the cross-tie Co
ions, which are significantly smaller than those of the spine Co ions in the
zero-field ferromagnetic structure, do not saturate by applying an external
magnetic field of 2 T along the easy axis a, but that the increasing bulk
magnetization originates from induced magnetic moments on the O and V sites.
The refined individual magnetic moments are mu(Co_c)=1.54(4) mu_B,
mu(Co_s)=2.87(3) mu_B, mu(V)=0.41(4) mu_B, mu(O1)=0.05(5) mu_B, mu(O2)=0.35(5)
mu_B, and; mu(O3)=0.36(5) mu_B combining to the same macroscopic magnetization
value, which was previously only attributed to the Co ions
Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy
We present an incisive spectroscopic technique for directly probing redox
orbitals based on bulk electron momentum density measurements via
high-resolution x-ray Compton scattering. Application of our method to spinel
LixMn2O4, a lithium ion battery cathode material, is discussed. The orbital
involved in the lithium insertion and extraction process is shown to mainly be
the oxygen 2p orbital. Moreover, the manganese 3d states are shown to
experience spatial delocalization involving 0.16 electrons per Mn site during
the battery operation. Our analysis provides a clear understanding of the
fundamental redox process involved in the working of a lithium ion battery.Comment: 24 pages, 3 figure
From Luttinger to Fermi liquids in organic conductors
This chapter reviews the effects of interactions in quasi-one dimensional
systems, such as the Bechgaard and Fabre salts, and in particular the Luttinger
liquid physics. It discusses in details how transport measurements both d.c.
and a.c. allow to probe such a physics. It also examine the dimensional
crossover and deconfinement transition occurring between the one dimensional
case and the higher dimensional one resulting from the hopping of electrons
between chains in the quasi-one dimensional structure.Comment: To be published In the book "The Physics of Organic Conductors and
Superconductors", Springer, 2007, ed. A. Lebe
Finite-Temperature Properties across the Charge Ordering Transition -- Combined Bosonization, Renormalization Group, and Numerical Methods
We theoretically describe the charge ordering (CO) metal-insulator transition
based on a quasi-one-dimensional extended Hubbard model, and investigate the
finite temperature () properties across the transition temperature, . In order to calculate dependence of physical quantities such as the
spin susceptibility and the electrical resistivity, both above and below
, a theoretical scheme is developed which combines analytical
methods with numerical calculations. We take advantage of the renormalization
group equations derived from the effective bosonized Hamiltonian, where Lanczos
exact diagonalization data are chosen as initial parameters, while the CO order
parameter at finite- is determined by quantum Monte Carlo simulations. The
results show that the spin susceptibility does not show a steep singularity at
, and it slightly increases compared to the case without CO because
of the suppression of the spin velocity. In contrast, the resistivity exhibits
a sudden increase at , below which a characteristic dependence
is observed. We also compare our results with experiments on molecular
conductors as well as transition metal oxides showing CO.Comment: 9 pages, 8 figure
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