559 research outputs found
Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7
We present an ab initio pseudopotential local density functional calculation
for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set.
We have overcome well-known difficulties in applying pseudopotential methods to
first-row elements, transition metals, and rare-earth materials by carefully
generating norm-conserving pseudopotentials with excellent transferability and
employing an extremely efficient iterative diagonalization scheme optimized for
our purpose. The self-consistent band structures, the total and site-projected
densities of states, the partial charges and their symmetry-decompositions, and
some characteristic charge densities near E_f are presented. We compare our
results with various existing (F)LAPW and (F)LMTO calculations and establish
that the ab initio pseudopotential method is competitive with other methods in
studying the electronic structure of such complicated materials as high-Tc
cuprates. [8 postscript files in uuencoded compressed form]Comment: 14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP
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Association of MCP-1 and CCR2 polymorphisms with the risk of late acute rejection after renal transplantation in Korean patients
Among the factors modulating transplant rejection, chemokines and their respective receptors deserve special attention. Increased expression of monocyte chemoattractant protein-1 (MCP-1) and its corresponding receptor (chemokine receptor-2, CCR2) has been implicated in renal transplant rejection. To determine the impact of the MCP-1-2518G and CCR2-64I genotypes on renal allograft function, 167 Korean patients who underwent transplantation over a 25-year period were evaluated. Genomic DNA was genotyped using polymerase chain reaction followed by restriction fragment length polymorphism analysis. Fifty-five (32.9%) patients were homozygous for the MCP-1-2518G polymorphism. Nine (5.4%) patients were homozygous for the CCR2-64I polymorphism. None of the investigated polymorphism showed a significant shift in long-term allograft survival. However, a significant increase was noted for the risk of late acute rejection in recipients who were homozygous for the MCP-1-2518G polymorphism (OR, 2.600; 95% CI, 1.125–6.012; P = 0.022). There was also an association between the MCP-1-2518G/G genotype and the number of late acute rejection episodes (P = 0.024). Although there was no difference in the incidence of rejection among recipients stratified by the CCR2-V64I genotype, recipients with the CCR2-V64I GG genotype in combination with the MCP-1-2518G/G genotype had a significantly higher risk of acute or late acute rejection among the receptor-ligand combinations (P = 0.006, P = 0.008, respectively). The MCP-1 variant may be a marker for risk of late acute rejection in Korean patients
Electronic structure and mechanical stability of the graphitic honeycomblattice
A family of crystal structures of carbon composed of alternating sp2 and sp3 bonds is investigated. Graphitic strips are connected by sp3 bonds to form an array of hexagonal pillars exhibiting a honeycomb lattice in the perpendicular plane. The electronic structure and elastic properties of this family of structures are calculated using an ab initio pseudopotential as well as the environment-dependent tight-binding method. Their electronic structure has a similar size dependence to zigzag nanotubes; they are metallic if twice the strip width is a multiple of three hexagonal units, and otherwise semiconducting with a wider range of the band gap than for carbon nanotubes. The structural stability is studied and compared with other carbon structures.open252
Thermal and Tunneling Pair Creation of Quasiparticles in Quantum Hall Systems
We make a semiclassical analysis of thermal pair creations of quasiparticles
at various filling factors in quantum Hall systems. It is argued that the gap
energy is reduced considerably by the Coulomb potential made by impurities. It
is also shown that a tunneling process becomes important at low temperature and
at strong magnetic field. We fit typical experimental data excellently based on
our semiclassical results of the gap energy.Comment: 6 pages, 6 PS figures, to be published in Phys.Rev.
Magnetic Quantum Dot: A Magnetic Transmission Barrier and Resonator
We study the ballistic edge-channel transport in quantum wires with a
magnetic quantum dot, which is formed by two different magnetic fields B^* and
B_0 inside and outside the dot, respectively. We find that the electron states
located near the dot and the scattering of edge channels by the dot strongly
depend on whether B^* is parallel or antiparallel to B_0. For parallel fields,
two-terminal conductance as a function of channel energy is quantized except
for resonances, while, for antiparallel fields, it is not quantized and all
channels can be completely reflected in some energy ranges. All these features
are attributed to the characteristic magnetic confinements caused by nonuniform
fields.Comment: 4 pages, 4 figures, to be published in Physical Review Letter
Dissociation of ssDNA - Single-Walled Carbon Nanotube Hybrids by Watson-Crick Base Pairing
The unwrapping event of ssDNA from the SWNT during the Watson-Crick base
paring is investigated through electrical and optical methods, and binding
energy calculations. While the ssDNA-metallic SWNT hybrid shows the p-type
semiconducting property, the hybridization product recovered metallic
properties. The gel electrophoresis directly verifies the result of wrapping
and unwrapping events which was also reflected to the Raman shifts. Our
molecular dynamics simulations and binding energy calculations provide
atomistic description for the pathway to this phenomenon. This nano-physical
phenomenon will open up a new approach for nano-bio sensing of specific
sequences with the advantages of efficient particle-based recognition, no
labeling, and direct electrical detection which can be easily realized into a
microfluidic chip format.Comment: 4 pages, 4 figure
Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
The electronic structural properties in the presence of constrained
magnetization and a charged background are studied for a monolayer of FeSe in
non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin
configurations. First principles techniques based on the pseudopotential
density functional approach and the local spin density approximation are
utilized. Our findings show that the experimentally observed shape of the Fermi
surface is best described by the checkerboard AFM spin pattern. To explore the
underlying pairing mechanism, we study the evolution of the non-magnetic to the
AFM-ordered structures under constrained magnetization. We estimate the
strength of electronic coupling to magnetic excitations involving an increase
in local moment and, separately, a partial moment transfer from one Fe atom to
another. We also show that the charge doping in the FeSe can lead to an
increase in the density of states at the Fermi level and possibly produce
higher superconducting transition temperatures
Pseudospin rotation and valley mixing in electron scattering at graphene edges
In graphene, the pseudospin and the valley flavor arise as new types of
quantum degrees of freedom due to the honeycomb lattice comprising two
sublattices (A and B) and two inequivalent Dirac points (K and K') in the
Brillouin zone, respectively. Unique electronic properties of graphene result
in striking phenomena such as Klein tunnelling, Veselago lens, and
valley-polarized currents. Here, we investigate the roles of the pseudospin and
the valley in electron scattering at graphene edges and show that they are
strongly correlated with charge density modulations of short-wavelength
oscillations and slowly-decaying beat patterns. Theoretical analyses using
nearest-neighbor tight-binding methods and first-principles density-functional
theory calculations agree well with our experimental data from the scanning
tunneling microscopy. We believe that this study will lead to useful
application of graphene to "valleytronics" and "pseudospintronics".Comment: 13 pages, 4 figures, Supplementary Information available upon reques
Calculations of the A_1 phonon frequency in photoexcited Tellurium
Calculations of the A_1 phonon frequency in photoexcited tellurium are
presented. The phonon frequency as a function of photoexcited carrier density
and phonon amplitude is determined. Recent pump probe experiments are
interpreted in the light of these calculatons. It is proposed that, in
conjunction with measurements of the phonon period in ultra-fast pump-probe
reflectivity experiments, the calculated frequency shifts can be used to infer
the evolution of the density of photoexcited carriers on a sub-picosecond
time-scale.Comment: 15 pages Latex, 3 postscript figure
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