8,543 research outputs found
Covalency and the metal-insulator transition in titanate and vanadate perovskites
A combination of density functional and dynamical mean-field theory is
applied to the perovskites SrVO, LaTiO and LaVO. We show that
DFT+DMFT in conjunction with the standard fully localized-limit (FLL)
double-counting predicts that LaTiO and LaVO are metals even though
experimentally they are correlation-driven ("Mott") insulators. In addition,
the FLL double counting implies a splitting between oxygen and transition
metal levels which differs from experiment. Introducing into the theory an
\textit{ad hoc} double counting correction which reproduces the experimentally
measured insulating gap leads also to a - splitting consistent with
experiment if the on-site interaction is chosen in a relatively narrow
range ( eV). The results indicate that these early transition
metal oxides will serve as critical test for the formulation of a general
\textit{ab initio} theory of correlated electron metals.Comment: 5 pages, 3 figure
On "the authentic damping mechanism" of the phonon damping model
Some general features of the phonon damping model are presented. It is
concluded that the fits performed within this model have no physical content
Neutron transition strengths of states in the neutron rich Oxygen isotopes determined from inelastic proton scattering
A coupled-channel analysis of the O data has been
performed to determine the neutron transition strengths of 2 states in
Oxygen targets, using the microscopic optical potential and inelastic form
factor calculated in the folding model. A complex density- and \emph{isospin}
dependent version of the CDM3Y6 interaction was constructed, based on the
Brueckner-Hatree-Fock calculation of nuclear matter, for the folding model
input. Given an accurate isovector density dependence of the CDM3Y6
interaction, the isoscalar () and isovector () deformation
lengths of 2 states in O have been extracted from the
folding model analysis of the data. A specific -dependence of
and has been established which can be linked to the
neutron shell closure occurring at approaching 16. The strongest isovector
deformation was found for 2 state in O, with about 2.5
times larger than , which indicates a strong core polarization by the
valence neutrons in O. The ratios of the neutron/proton transition
matrix elements () determined for 2 states in O have
been compared to those deduced from the mirror symmetry, using the measured
values of 2 states in the proton rich Ne and Mg
nuclei, to discuss the isospin impurity in the excitation of the
and isobars.Comment: Version accepted for publication in Physical Review
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Lipid and Protein Transfer between Nanolipoprotein Particles and Supported Lipid Bilayers.
A nanolipoprotein particle (NLP) is a lipid bilayer disc stabilized by two amphipathic "scaffold" apolipoproteins. It has been most notably utilized as a tool for solubilizing a variety of membrane proteins while preserving structural and functional properties. Transfer of functional proteins from NLPs into model membrane systems such as supported lipid bilayers (SLBs) would enable new opportunities, for example, two-dimensional protein crystallization and studies on protein-protein interactions. This work used fluorescence microscopy and atomic force microscopy to investigate the interaction between NLPs and SLBs. When incubated with SLBs, NLPs were found to spontaneously deliver lipid and protein cargo. The impact of membrane composition on lipid exchange was explored, revealing a positive correlation between the magnitude of lipid transfer and concentration of defects in the target SLB. Incorporation of lipids capable of binding specifically to polyhistidine tags encoded into the apolipoproteins also boosted transfer of NLP cargo. Optimal conditions for lipid and protein delivery from NLPs to SLBs are proposed based on interaction mechanisms
Ultrafast Molecular Imaging by Laser Induced Electron Diffraction
We address the feasibility of imaging geometric and orbital structure of a
polyatomic molecule on an attosecond time-scale using the laser induced
electron diffraction (LIED) technique. We present numerical results for the
highest molecular orbitals of the CO2 molecule excited by a near infrared
few-cycle laser pulse. The molecular geometry (bond-lengths) is determined
within 3% of accuracy from a diffraction pattern which also reflects the nodal
properties of the initial molecular orbital. Robustness of the structure
determination is discussed with respect to vibrational and rotational motions
with a complete interpretation of the laser-induced mechanisms
Laser induced electron diffraction: a tool for molecular orbital imaging
We explore the laser-induced ionization dynamics of N2 and CO2 molecules
subjected to a few-cycle, linearly polarized, 800\,nm laser pulse using
effective two-dimensional single active electron time-dependent quantum
simulations. We show that the electron recollision process taking place after
an initial tunnel ionization stage results in quantum interference patterns in
the energy resolved photo-electron signals. If the molecule is initially
aligned perpendicular to the field polarization, the position and relative
heights of the associated fringes can be related to the molecular geometrical
and orbital structure, using a simple inversion algorithm which takes into
account the symmetry of the initial molecular orbital from which the ionized
electron is produced. We show that it is possible to extract inter-atomic
distances in the molecule from an averaged photon-electron signal with an
accuracy of a few percents
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