175 research outputs found
Systematic computation of crystal field multiplets for X-ray core spectroscopies
We present a new approach to computing multiplets for core spectroscopies,
whereby the crystal field is constructed explicitly from the positions and
charges of surrounding atoms. The simplicity of the input allows the
consideration of crystal fields of any symmetry, and in particular facilitates
the study of spectroscopic effects arising from low symmetry environments. The
interplay between polarization directions and crystal field can also be
conveniently investigated. The determination of the multiplets proceeds from a
Dirac density functional atomic calculation, followed by the exact
diagonalization of the Coulomb, spin-orbit and crystal field interactions for
the electrons in the open shells. The eigenstates are then used to simulate
X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering spectra.
In examples ranging from high symmetry down to low symmetry environment,
comparisons with experiments are done with unadjusted model parameters as well
as with semi-empirically optimized ones. Furthermore, predictions for the RIXS
of low-temperature MnO and for Dy in a molecular complex are proposed.Comment: Accepted for publication in Phys. Rev.
Cu -edge Resonant Inelastic X-Ray Scattering in Edge-Sharing Cuprates
We present calculations for resonant inelastic x-ray scattering (RIXS) in
edge-shared copper oxide systems, such as CuGeO and LiCuO,
appropriate for hard x-ray scattering where the photoexcited electron lies
above oxygen 2p and copper 3d orbital energies. We perform exact
diagonalizations of the multi-band Hubbard and determine the energies, orbital
character and resonance profiles of excitations which can be probed via RIXS.
We find excellent agreement with recent results on LiCuO and
CuGeO in the 2-7 eV photon energy loss range.Comment: Updated with new data, expanded 9 pages, 9 figure
The CXCL12/CXCR4 Axis Plays a Critical Role in Coronary Artery Development
The chemokine CXCL12 and its receptor CXCR4 have many functions during embryonic and post-natal life. We used murine models to investigate the role of CXCL12/CXCR4 signaling in cardiac development and found that embryonic Cxcl12-null hearts lacked intra-ventricular coronary arteries (CAs) and exhibited absent or misplaced CA stems. We traced the origin of this phenotype to defects in the early stages of CA stem formation. CA stems derive from the peritruncal plexus, an encircling capillary network that invades the wall of the developing aorta. We showed that CXCL12 is present at high levels in the outflow tract, while peritruncal endothelial cells (ECs) express CXCR4. In the absence of CXCL12, ECs were abnormally localized and impaired in their ability to anastomose with the aortic lumen. We propose that CXCL12 is required for connection of peritruncal plexus ECs to the aortic endothelium and thus plays a vital role in CA formation
Unraveling the Nature of Charge Excitations in LaCuO with Momentum-Resolved Cu -edge Resonant Inelastic X-ray Scattering
Results of model calculations using exact diagonalization reveal the orbital
character of states associated with different Raman loss peaks in Cu -edge
resonant inelastic X-ray scattering (RIXS) from LaCuO. The model
includes electronic orbitals necessary to highlight non-local Zhang-Rice
singlet, charge transfer and - excitations, as well as states with apical
oxygen 2 character. The dispersion of these excitations is discussed with
prospects for resonant final state wave-function mapping. A good agreement with
experiments emphasizes the substantial multi-orbital character of RIXS profiles
in the energy transfer range 1-6 eV.Comment: Original: 4.5 pages. Replaced: 4 pages and 4 figures with updated
content and reference
Global simulations of tokamak microturbulence: finite-β effects and collisions
In this paper, we present global nonlinear gyrokinetic simulations including finite beta effects and collisions in tokamak geometry. Global electromagnetic simulations using conventional delta-f particle in cell methods are very demanding, with respect to numerical resources, in order to correctly describe the evolution of the non-adiabatic part of the electron distribution function. This difficulty has been overcome using an appropriate adjustable control variate method in the conventional delta-f scheme. Linearized inter-species and like-species collision operators have also been introduced in the model. The inclusion of the collisional dynamics makes it possible to carry out simulations of microturbulence starting from a global neoclassical equilibrium and to study the effect of collisions on the transport induced by electrostatic microinstabilities
A Systematic Study of Electron-Phonon Coupling to Oxygen Modes Across the Cuprates
The large variations of T across the cuprate families is one of the major
unsolved puzzles in condensed matter physics, and is poorly understood.
Although there appears to be a great deal of universality in the cuprates,
several orders of magnitude changes in T can be achieved through changes in
the chemical composition and structure of the unit cell. In this paper we
formulate a systematic examination of the variations in electron-phonon
coupling to oxygen phonons in the cuprates, incorporating a number of effects
arising from several aspects of chemical composition and doping across cuprate
families. It is argued that the electron-phonon coupling is a very sensitive
probe of the material-dependent variations of chemical structure, affecting the
orbital character of the band crossing the Fermi level, the strength of local
electric fields arising from structural-induced symmetry breaking, doping
dependent changes in the underlying band structure, and ionicity of the crystal
governing the ability of the material to screen -axis perturbations. Using
electrostatic Ewald calculations and known experimental structural data, we
establish a connection between the material's maximal T at optimal doping
and the strength of coupling to -axis modes. We demonstrate that materials
with the largest coupling to the out-of-phase bond-buckling (``")
oxygen phonon branch also have the largest T's. In light of this
observation we present model T calculations using a two-well model where
phonons work in conjunction with a dominant pairing interaction, presumably due
to spin fluctuations, indicating how phonons can generate sizeable enhancements
to T despite the relatively small coupling strengths. Combined, these
results can provide a natural framework for understanding the doping and
material dependence of T across the cuprates.Comment: 29 Pages, 21 Figures, Submitted to PR
Antiferromagnetic spin-S chains with exactly dimerized ground states
We show that spin S Heisenberg spin chains with an additional three-body
interaction of the form (S_{i-1}S_{i})(S_{i}S_{i+1})+h.c. possess fully
dimerized ground states if the ratio of the three-body interaction to the
bilinear one is equal to 1/(4S(S+1)-2). This result generalizes the
Majumdar-Ghosh point of the J_1-J_2 chain, to which the present model reduces
for S=1/2. For S=1, we use the density matrix renormalization group method
(DMRG) to show that the transition between the Haldane and the dimerized phases
is continuous with central charge c=3/2. Finally, we show that such a
three-body interaction appears naturally in a strong-coupling expansion of the
Hubbard model, and we discuss the consequences for the dimerization of actual
antiferromagnetic chains.Comment: 8 pages, 8 figure
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