1,386 research outputs found
Post density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap
We use a combination of conventional density functional theory (DFT) and
post-DFT methods, including the local density approximation plus Hubbard
(LDA+), PBE0, and self-consistent to study the electronic properties of
Ni-substituted PbTiO (Ni-PTO) solid solutions. We find that LDA
calculations yield unreasonable band structures, especially for Ni-PTO solid
solutions that contain an uninterrupted NiO layer. Accurate treatment of
localized states in transition-metal oxides like Ni-PTO requires post-DFT
methods. -site Ni/Ti cation ordering is also investigated. The -site
cation arrangement alters the bonding between Ni and O, and therefore strongly
affects the band gap () of Ni-PTO. We predict that Ni-PTO solid
solutions should have a direct band gap in the visible light energy range, with
polarization similar to the parent PbTiO. This combination of properties
make Ni-PTO solid solutions promising candidate materials for solar energy
conversion devices.Comment: 19 pages, 6 figure
Three DNA polymerases, recruited by different mechanisms, carry out NER repair synthesis in human cells
Nucleotide excision repair (NER) is the most versatile DNA repair system that deals with the major UV photoproducts in DNA, as well as many other DNA adducts. The early steps of NER are well understood, whereas the later steps of repair synthesis and ligation are not. In particular, which polymerases are definitely involved in repair synthesis and how they are recruited to the damaged sites has not yet been established. We report that, in human fibroblasts, approximately half of the repair synthesis requires both polκ and polδ, and both polymerases can be recovered in the same repair complexes. Polκ is recruited to repair sites by ubiquitinated PCNA and XRCC1 and polδ by the classical replication factor complex RFC1-RFC, together with a polymerase accessory factor, p66, and unmodified PCNA. The remaining repair synthesis is dependent on polɛ, recruitment of which is dependent on the alternative clamp loader CTF18-RFC
One-Center Charge Transfer Transitions in Manganites
In frames of a rather conventional cluster approach, which combines the
crystal field and the ligand field models we have considered different charge
transfer (CT) states and O 2p-Mn 3d CT transitions in MnO octahedra.
The many-electron dipole transition matrix elements were calculated using the
Racah algebra for the cubic point group. Simple "local" approximation allowed
to calculate the relative intensity for all dipole-allowed and
CT transitions. We present a self-consistent description of
the CT bands in insulating stoichiometric LaMnO compound with the
only Mn valent state and idealized octahedral MnO centers
which allows to substantially correct the current interpretation of the optical
spectra. Our analysis shows the multi-band structure of the CT optical response
with the weak low-energy edge at 1.7 eV, associated with forbidden
transition and a series of the weak and strong
dipole-allowed high-energy transitions starting from 2.5 and 4.5 eV,
respectively, and extending up to nearly 11 eV. The most intensive features are
associated with two strong composite bands near eV and
eV, respectively, resulting from the superposition of the dipole-allowed
and CT transitions. These predictions are in good
agreement with experimental spectra. The experimental data point to a strong
overscreening of the crystal field parameter in the CT states of
MnO centers.Comment: 10 pages, 3 figure
Coherence, incoherence and scaling along the c axis of YBa_2Cu_3O_{6+x}
The optical properties of single crystals of YBa_2Cu_3O_{6+x} have been
examined along the c axis above and below the critical temperature (T_c) for a
wide range of oxygen dopings. The temperature dependence of the
optically-determined value of the dc conductivity (\sigma_{dc}) in the normal
state suggests a crossover from incoherent (hopping-type) transport at lower
oxygen dopings (x \lesssim 0.9) to more coherent anisotropic three-dimensional
behavior in the overdoped (x \approx 0.99) material at temperatures close to
T_c. The assumption that superconductivity occurs along the c axis through the
Josephson effect yields a scaling relation between the strength of the
superconducting condensate (\rho_{s,c}, a measure of the number of
superconducting carriers), the critical temperature, and the normal-state
c-axis value for \sigma_{dc} just above T_c; \rho_{s,c} \propto \sigma_{dc}
T_c. This scaling relation is observed along the c axis for all oxygen dopings,
as well as several other cuprate materials. However, the agreement with the
Josephson coupling model does not necessarily imply incoherent transport,
suggesting that these materials may indeed be tending towards coherent behavior
at the higher oxygen dopings.Comment: Six pages with four figures and one tabl
On the c-axis optical reflectivity of layered cuprate superconductors
Using a conventional BCS -- Fermi liquid model we calculate the c-axis
optical reflectivity of the layered high temperature cuprate superconductors by
obtaining the finite temperature dynamical dielectric function in a microscopic
self-consistent gauge invariant formalism. We get good semi-quantitative
agreement with all the existing experimental data by using the measured normal
state resistivities as the input parameters in obtaining the c-axis
hopping amplitude and the normal state level broadening in our microscopic
calculation.Comment: 10 pages, 6 figures, 1 table gzipped tar fil
Multi-layered flyer accelerated by laser induced shock waves
Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Physics of Plasmas, 7(2), 676-680, 2000 and may be found at http://dx.doi.org/10.1063/1.87385
Angle-resolved photoemission study of insulating and metallic Cu-O chains in PrBaCuO and PrBaCuO
We compare the angle-resolved photoemission spectra of the hole-doped Cu-O
chains in PrBaCuO (Pr123) and in PrBaCuO (Pr124).
While, in Pr123, a dispersive feature from the chain takes a band maximum at
(momentum along the chain) and loses its spectral weight
around the Fermi level, it reaches the Fermi level at in
Pr124. Although the chains in Pr123 and Pr124 are approximately 1/4-filled,
they show contrasting behaviors: While the chains in Pr123 have an instability
to charge ordering, those in Pr124 avoid it and show an interesting spectral
feature of a metallic coupled-chain system.Comment: 4 pages, 5 figures, to be published in PR
Temperature Dependence of Low-Lying Electronic Excitations of LaMnO_3
We report on the optical properties of undoped single crystal LaMnO_3, the
parent compound of the colossal magneto-resistive manganites. Near-Normal
incidence reflectance measurements are reported in the frequency range of
20-50,000 cm-1 and in the temperature range 10-300 K. The optical conductivity,
s_1(w), is derived by performing a Kramers-Kronig analysis of the reflectance
data. The far-infrared spectrum of s_1(w) displays the infrared active optical
phonons. We observe a shift of several of the phonon to high frequencies as the
temperature is lowered through the Neel temperature of the sample (T_N = 137
K). The high-frequency s_1(w) is characterized by the onset of absorption near
1.5 eV. This energy has been identified as the threshold for optical
transitions across the Jahn-Teller split e_g levels. The spectral weight of
this feature increases in the low-temperature state. This implies a transfer of
spectral weight from the UV to the visible associated with the paramagnetic to
antiferromagnetic state. We discuss the results in terms of the double exchange
processes that affect the optical processes in this magnetic material.Comment: 7 pages, 5 figure
Spin dynamics and antiferromagnetic order in PrBa2Cu4O8 studied by Cu nuclear respnance
Results of the nuclear resonance experiments for the planar Cu sites in
PrBa2Cu4O8 are presented. The NMR spectrum at 1.5 K in zero magnetic field
revealed an internal field of 6.1 T, providing evidence for an
antiferromagnetic order of the planar Cu spins. This confirms that the CuO2
planes are insulating, therefore, the metallic conduction in this material is
entirely due to the one-dimensional zigzag Cu2O2 chains. The results of the
spin-lattice relaxation rates measured by zero field NQR above 245 K in the
paramagnetic state are explained by the theory for a Heisenberg model on a
square lattice.Comment: 4 pages, 2 figure
Angle-resolved photoemission study of untwinned PrBaCuO: undoped CuO plane and doped CuO chain
We have performed an angle-resolved photoemission study on untwinned
PrBaCuO, which has low resistivity but does not show
superconductivity. We have observed a dispersive feature with a band maximum
around (/2,/2), indicating that this band is derived from the undoped
CuO plane. We have observed another dispersive band exhibiting
one-dimensional character, which we attribute to signals from the doped CuO
chain. The overall band dispersion of the one-dimensional band agrees with the
prediction of model calculation with parameters relevant to cuprates
except that the intensity near the Fermi level is considerably suppressed in
the experiment.Comment: 6 pages, 10 figure
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