678 research outputs found
Signature of Electronic Correlations in the Optical Conductivity of the Doped Semiconductor Si:P
Electronic transport in highly doped but still insulating silicon at low
temperatures is dominated by hopping between localized states; it serves as a
model system of a disordered solid for which the electronic interaction can be
investigated. We have studied the frequency-dependent conductivity of
phosphorus-doped silicon in the THz frequency range (30 GHz to 3 THz) at low
temperatures K. The crossover in the optical conductivity from a
linear to a quadratic frequency dependence as predicted by Efros and Shklovskii
is observed qualitatively; however, the simple model does not lead to a
quantitative agreement. Covering a large range of donor concentration, our
temperature- and frequency-dependent investigations reveal that electronic
correlation effects between the localized states play an important and complex
role at low temperatures. In particular we find a super-linear frequency
dependence of the conductivity that highlights the influence of the density of
states, i.e. the Coulomb gap, on the optical conductivity. When approaching the
metal-to-insulator transition by increasing doping concentration, the
dielectric constant and the localization length exhibit critical behavior.Comment: 9 pages, 8 figures, 1 tabl
Electrical properties of isotopically enriched neutron-transmutation-doped ^{70} Ge:Ga near the metal-insulator transition
We report the low temperature carrier transport properties of a series of
nominally uncompensated neutron-transmutation doped (NTD) ^{70} Ge:Ga samples
very close to the critical concentration N_c for the metal-insulator
transition. The concentration of the sample closest to N_c is 1.0004N_c and it
is unambiguously shown that the critical conductivity exponent is 0.5.
Properties of insulating samples are discussed in the context of Efros and
Shklovskii's variable range hopping conduction.Comment: 8 pages using REVTeX, 8 figures, published versio
Dopant-induced crossover from 1D to 3D charge transport in conjugated polymers
The interplay between inter- and intra-chain charge transport in bulk
polythiophene in the hopping regime has been clarified by studying the
conductivity as a function of frequency (up to 3 THz), temperature and doping
level. We present a model which quantitatively explains the observed crossover
from quasi-one-dimensional transport to three-dimensional hopping conduction
with increasing doping level. At high frequencies the conductivity is dominated
by charge transport on one-dimensional conducting chains.Comment: 4 pages, 2 figure
First-principles calculations of the self-trapped exciton in crystalline NaCl
The atomic and electronic structure of the lowest triplet state of the
off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is
calculated using the local-spin-density (LSDA) approximation. In addition, the
Franck-Condon broadening of the luminescence peak and the a1g -> b3u absorption
peak are calculated and compared to experiment. LSDA accurately predicts
transition energies if the initial and final states are both localized or
delocalized, but 1 eV discrepancies with experiment occur if one state is
localized and the other is delocalized.Comment: 4 pages with 4 embeddded figure
Crystal Field and Dzyaloshinsky-Moriya Interaction in orbitally ordered La_{0.95}Sr_{0.05}MnO_3: An ESR Study
We present a comprehensive analysis of Dzyaloshinsky-Moriya interaction and
crystal-field parameters using the angular dependence of the paramagnetic
resonance shift and linewidth in single crystals of La_{0.95}Sr_{0.05}MnO_3
within the orthorhombic Jahn-Teller distorted phase. The Dzyaloshinsky-Moriya
interaction (~ 1K) results from the tilting of the MnO_6 octahedra against each
other. The crystal-field parameters D and E are found to be of comparable
magnitude (~ 1K) with D ~= -E. This indicates a strong mixing of the |3z^2-r^2>
and |x^2-y^2> states for the real orbital configuration.Comment: 12 pages, 6 figure
Stability of sub-surface oxygen at Rh(111)
Using density-functional theory (DFT) we investigate the incorporation of
oxygen directly below the Rh(111) surface. We show that oxygen incorporation
will only commence after nearly completion of a dense O adlayer (\theta_tot =
1.0 monolayer) with O in the fcc on-surface sites. The experimentally suggested
octahedral sub-surface site occupancy, inducing a site-switch of the on-surface
species from fcc to hcp sites, is indeed found to be a rather low energy
structure. Our results indicate that at even higher coverages oxygen
incorporation is followed by oxygen agglomeration in two-dimensional
sub-surface islands directly below the first metal layer. Inside these islands,
the metastable hcp/octahedral (on-surface/sub-surface) site combination will
undergo a barrierless displacement, introducing a stacking fault of the first
metal layer with respect to the underlying substrate and leading to a stable
fcc/tetrahedral site occupation. We suggest that these elementary steps,
namely, oxygen incorporation, aggregation into sub-surface islands and
destabilization of the metal surface may be more general and precede the
formation of a surface oxide at close-packed late transition metal surfaces.Comment: 9 pages including 9 figure files. Submitted to Phys. Rev. B. Related
publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm
Materials with Colossal Dielectric Constant: Do They Exist?
Experimental evidence is provided that colossal dielectric constants, epsilon
>= 1000, sometimes reported to exist in a broad temperature range, can often be
explained by Maxwell-Wagner type contributions of depletion layers at the
interface between sample and contacts, or at grain boundaries. We demonstrate
this on a variety of different materials. We speculate that the largest
intrinsic dielectric constant observed so far in non-ferroelectric materials is
of order 100.Comment: 3 figure
X-Band ESR Determination of Dzyaloshinsky-Moriya Interaction in 2D SrCu(BO) System
X-band ESR measurements on a single crystal of SrCu(BO) system in
a temperature range between 10 K and 580 K are presented. The temperature and
angular dependence of unusually broad ESR spectra can be explained by the
inclusion of antisymmetric Dzyaloshinsky-Moriya (DM) interaction, which yields
by far the largest contribution to the linewidth. However, the well-accepted
picture of only out-of-plane interdimer DM vectors is not sufficient for
explanation of the observed angular dependence. In order to account for the
experimental linewidth anisotropy we had to include sizable in-plane components
of interdimer as well as intradimer DM interaction in addition to the
out-of-plane interdimer one. The nearest-neighbor DM vectors lie perpendicular
to crystal anisotropy c-axis due to crystal symmetry. We also emphasize that
above the structural phase transition occurring at 395 K dynamical mechanism
should be present allowing for instantaneous DM interactions. Moreover, the
linewidth at an arbitrary temperature can be divided into two contributions;
namely, the first part arising from spin dynamics governed by the spin
Hamiltonian of the system and the second part due to significant spin-phonon
coupling. The nature of the latter mechanism is attributed to phonon-modulation
of the antisymmetric interaction, which is responsible for the observed linear
increase of the linewidth at high temperatures.Comment: 17 pages, 4 figures, submitted to PR
Water Dynamics at Protein Interfaces: Ultrafast Optical Kerr Effect Study
The behavior of water molecules surrounding a protein can have an important bearing on its structure and function. Consequently, a great deal of attention has been focused on changes in the relaxation dynamics of water when it is located at the protein surface. Here we use the ultrafast optical Kerr effect to study the H-bond structure and dynamics of aqueous solutions of proteins. Measurements are made for three proteins as a function of concentration. We find that the water dynamics in the first solvation layer of the proteins are slowed by up to a factor of 8 in comparison to those in bulk water. The most marked slowdown was observed for the most hydrophilic protein studied, bovine serum albumin, whereas the most hydrophobic protein, trypsin, had a slightly smaller effect. The terahertz Raman spectra of these protein solutions resemble those of pure water up to 5 wt % of protein, above which a new feature appears at 80 cm–1, which is assigned to a bending of the protein amide chain
Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
We discuss the adiabatic self-trapping of small polarons within the density
functional theory (DFT). In particular, we carried out plane-wave
pseudo-potential calculations of the triplet exciton in NaCl and found no
energy minimum corresponding to the self-trapped exciton (STE) contrary to the
experimental evidence and previous calculations. To explore the origin of this
problem we modelled the self-trapped hole in NaCl using hybrid density
functionals and an embedded cluster method. Calculations show that the
stability of the self-trapped state of the hole drastically depends on the
amount of the exact exchange in the density functional: at less than 30% of the
Hartree-Fock exchange, only delocalized hole is stable, at 50% - both
delocalized and self-trapped states are stable, while further increase of exact
exchange results in only the self-trapped state being stable. We argue that the
main contributions to the self-trapping energy such as the kinetic energy of
the localizing charge, the chemical bond formation of the di-halogen quasi
molecule, and the lattice polarization, are represented incorrectly within the
Kohn-Sham (KS) based approaches.Comment: 6 figures, 1 tabl
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