14,901 research outputs found
Spin state transition in LaCoO3 by variational cluster approximation
The variational cluster approximation is applied to the calculation of
thermodynamical quantities and single-particle spectra of LaCoO3. Trial
self-energies and the numerical value of the Luttinger-Ward functional are
obtained by exact diagonalization of a CoO6 cluster. The VCA correctly predicts
LaCoO3 as a paramagnetic insulator and a gradual and relatively smooth increase
of the occupation of high-spin Co3+ ions causes the temperature dependence of
entropy and magnetic susceptibility. The single particle spectral function
agrees well with experiment, the experimentally observed temperature dependence
of photoelectron spectra is reproduced satisfactorily. Remaining discrepancies
with experiment highlight the importance of spin orbit coupling and local
lattice relaxation.Comment: Revtex file with 10 eps figure
Field-theory calculation of the electric dipole moment of the neutron and paramagnetic atoms
Electric dipole moments (edms) of bound states that arise from the
constituents having edms are studied with field-theoretic techniques. The
systems treated are the neutron and a set of paramagnetic atoms. In the latter
case it is well known that the atomic edm differs greatly from the electron edm
when the internal electric fields of the atom are taken into account. In the
nonrelativistic limit these fields lead to a complete suppression, but for
heavy atoms large enhancement factors are present. A general bound-state field
theory approach applicable to both the neutron and paramagnetic atoms is set
up. It is applied first to the neutron, treating the quarks as moving freely in
a confining spherical well. It is shown that the effect of internal electric
fields is small in this case. The atomic problem is then revisited using
field-theory techniques in place of the usual Hamiltonian methods, and the
atomic enhancement factor is shown to be consistent with previous calculations.
Possible application of bound-state techniques to other sources of the neutron
edm is discussed.Comment: 21 pages, 5 figure
Kondo resonance line-shape of magnetic adatoms on decoupling layers
The zero-bias resonance in the dI/dV tunneling spectrum recorded using a
scanning tunneling microscope above a spin-1/2 magnetic adatom (such as Ti)
adsorbed on a decoupling layer on metal surface can be accurately fitted using
the universal spectral function of the Kondo impurity model both at zero field
and at finite external magnetic field. Excellent agreement is found both for
the asymptotic low-energy part and for the high-energy logarithmic tails of the
Kondo resonance. For finite magnetic field, the nonlinear fitting procedure
consists in repeatedly solving the impurity model for different Zeeman energies
in order to obtain accurate spectral functions which are compared with the
experimental dI/dV curves. The experimental results at zero field are
sufficiently restraining to enable an unprecedented reliability in the
determination of the Kondo temperature, while at finite fields the results are
more ambiguous and two different interpretations are proposed
Correlated band structure of NiO, CoO and MnO by variational cluster approximation
The variational cluster approximation proposed by Potthoff is applied to the
calculation of the single-particle spectral function of the transition metal
oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the
Luttinger-Ward functional are obtained by exact diagonalization of a
TMO6-cluster. The single-particle parameters of this cluster serve as
variational parameters to construct a stationary point of the grand potential
of the lattice system. The stationary point is found by a crossover procedure
which allows to go continuously from an array of disconnected clusters to the
lattice system. The self-energy is found to contain irrelevant degrees of
freedom which have marginal impact on the grand potential and which need to be
excluded to obtain meaningful results. The obtained spectral functions are in
good agreement with experimental data.Comment: 14 pages, 17 figure
Endohedral Impurities in Carbon Nanotubes
A generalization of the Anderson model that includes pseudo-Jahn-Teller
impurity coupling is proposed to describe distortions of an endohedral impurity
in a carbon nanotube. Treating the distortion within mean-field theory,
spontaneous axial symmetry breaking is found when the vibronic coupling
strength g exceeds a critical value g. The effective potential in the
symmetry-broken state is found to have O(2) symmetry, in agreement with
numerical calculations. For metallic zigzag nanotubes endohedrally-doped with
transition metals in the dilute limit, the low-energy properties of the system
may display two-channel Kondo behavior; however, strong vibronic coupling is
seen to exponentially suppress the Kondo energy scale.Comment: 4 pages, 2 figure
Environmental testing of block 2 solar cell modules
The testing procedures and results of samples of the LSA Project Block 2 procurement of silicon solar cell modules are described. Block 2 was the second large scale procurement of silicon solar cell modules made by the JPL Low-cost Solar Array Project with deliveries in 1977 and early 1978. The results showed that the Block 2 modules were greatly improved over Block 1 modules. In several cases it was shown that design improvements were needed to reduce environmental test degradation. These improvements were incorporated during this production run
Advanced double layer capacitors
Work was conducted that could lead to a high energy density electrochemical capacitor, completely free of liquid electrolyte. A three-dimensional RuO sub x-ionomer composite structure has been successfully formed and appears to provide an ionomer ionic linkage throughout the composite structure. Capacitance values of approximately 0.6 F/sq cm were obtained compared with 1 F/sq cm when a liquid electrolyte is used with the same configuration
Magnetic excitations in the spin-trimer compounds Ca3Cu3-xNix(PO4)4 (x=0,1,2)
Inelastic neutron scattering experiments were performed for the spin-trimer
compounds Ca3Cu3-xNix(PO4)4 (x=0,1,2) in order to study the dynamic magnetic
properties. The observed excitations can be associated with transitions between
the low-lying electronic states of linear Cu-Cu-Cu, Cu-Cu-Ni, and Ni-Cu-Ni
trimers which are the basic constituents of the title compounds. The exchange
interactions within the trimers are well described by the Heisenberg model with
dominant antiferromagnetic nearest-neighbor interactions J. For x=0 we find
JCu-Cu=-4.74(2) meV which is enhanced for x=1 to JCu-Cu=-4.92(6) meV. For x=1
and x=2 we find JCu-Ni=-0.85(10) meV and an axial single-ion anisotropy
parameter DNi=-0.7(1) meV. While the x=0 and x=1 compounds do not exhibit
long-range magnetic ordering down to 1 K, the x=2 compound shows
antiferromagnetic ordering below TN=20 K, which is compatible with the
molecular-field parameter 0.63(12) meV derived by neutron spectroscopy.Comment: 22 pages (double spacing), 1 table, 9 figures, Submitted to Phys.
Rev. B (2007
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