3,390 research outputs found
Ge-substitutional defects and the r3xr3 <--> 3x3 transition in alpha--SnGe(111)
The structure and energetics of Ge substitutional defects on the
alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT)
molecular dynamics (MD) simulations. An isolated Ge defect induces a very local
distortion of the 3x3 reconstruction, confined to a significant downwards
displacement (-0.31 A) at the defect site and a modest upward displacement
(0.05 A) of the three Sn nearest neighbours with partially occupied dangling
bonds. Dynamical fluctuations between the two degenerate ground states yield
the six-fold symmetry observed around a defect in the experiments at room
temperature. Defect-defect interactions are controlled by the energetics of the
deformation of the 3x3 structure: They are negligible for defects on the
honeycomb lattice and quite large for a third defect on the hexagonal lattice,
explaining the low temperature defect ordering.Comment: 4 pages, Revtex, 7 Encapsulated Postscript figures, uses epsf.sty.
Submitted to Phys. Rev. Let
Disproportionation Phenomena on Free and Strained Sn/Ge(111) and Sn/Si(111) Surfaces
Distortions of the Sn/Ge(111) and Sn/Si(111) surfaces
are shown to reflect a disproportionation of an integer pseudocharge, ,
related to the surface band occupancy. A novel understanding of the
-1U (``1 up, 2 down'') and 2U (``2 up, 1 down'') distortions of
Sn/Ge(111) is obtained by a theoretical study of the phase diagram under
strain. Positive strain keeps the unstrained value Q=3 but removes distorsions.
Negative strain attracts pseudocharge from the valence band causing first a
-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a
-3U (``all up'') state with Q=6. The possibility of a
fluctuating phase in unstrained Sn/Si(111) is discussed.Comment: Revtex, 5 pages, 3 figure
Phase transitions in two dimensions - the case of Sn adsorbed on Ge(111) surfaces
Accurate atomic coordinates of the room-temperature (root3xroot3)R30degree
and low-temperature (3x3) phases of 1/3 ML Sn on Ge(111) have been established
by grazing-incidence x-ray diffraction with synchrotron radiation. The Sn atoms
are located solely at T4-sites in the (root3xroot3)R30degree structure. In the
low temperature phase one of the three Sn atoms per (3x3) unit cell is
displaced outwards by 0.26 +/- 0.04 A relative to the other two. This
displacement is accompanied by an increase in the first to second double-layer
spacing in the Ge substrate.Comment: RevTeX, 5 pages including 2 figure
Measurement of IEC Groups and Subgroups Using Advanced Spectrum Estimation Methods
The International Electrotechnical Commission (IEC) standards characterize the waveform distortions in power systems with the amplitudes of harmonic and interharmonic groups and subgroups. These groups/subgroups utilize the waveform spectral components obtained from a fixed frequency resolution discrete Fourier transform (DFT). Using the IEC standards allows for a compromise among the different goals, such as the needs for accuracy, simplification, and unification. In some cases, however, the power-system waveforms are characterized by spectral components that the DFT cannot capture with enough accuracy due to the fixed frequency resolution and/or the spectral leakage phenomenon. This paper investigates the possibility of a group/subgroup evaluation using the following advanced spectrum estimation methods: adaptive Prony, estimation of signal parameters via rotational invariance techniques, and root MUltiple-SIgnal Classification (MUSIC). These adaptive methods use variable lengths of time windows of analysis to ensure the best fit of the waveforms; they are not characterized by the fixed frequency resolution and do not suffer from the spectral leakage phenomenon. This paper also presents the results of the applications of these methods to three test waveforms, to current and voltage waveforms obtained from simulations of a real dc arc-furnace plant, and to waveforms measured at the point of common coupling of the low-voltage network supplying a high-performance laser printer
Charge density waves and surface Mott insulators for adlayer structures on semiconductors: extended Hubbard modeling
Motivated by the recent experimental evidence of commensurate surface charge
density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as
well as by the insulating states found on K/Si(111):B and SiC(0001), we have
investigated the role of electron-electron interactions, and also of
electron-phonon coupling, on the narrow surface state band originating from the
outer dangling bond orbitals of the surface. We model the sqrt{3} dangling bond
lattice by an extended two-dimensional Hubbard model at half-filling on a
triangular lattice. We include an on-site Hubbard repulsion U and a
nearest-neighbor Coulomb interaction V, plus a long-ranged Coulomb tail. The
electron-phonon interaction is treated in the deformation potential
approximation. We have explored the phase diagram of this model including the
possibility of commensurate 3x3 phases, using mainly the Hartree-Fock
approximation. For U larger than the bandwidth we find a non-collinear
antiferromagnetic SDW insulator, possibly corresponding to the situation on the
SiC and K/Si surfaces. For U comparable or smaller, a rich phase diagram
arises, with several phases involving combinations of charge and
spin-density-waves (SDW), with or without a net magnetization. We find that
insulating, or partly metallic 3x3 CDW phases can be stabilized by two
different physical mechanisms. One is the inter-site repulsion V, that together
with electron-phonon coupling can lower the energy of a charge modulation. The
other is a novel magnetically-induced Fermi surface nesting, stabilizing a net
cell magnetization of 1/3, plus a collinear SDW, plus an associated weak CDW.
Comparison with available experimental evidence, and also with first-principle
calculations is made.Comment: 11 pages, 9 figure
Influence of pharmacogenetic variability on the pharmacokinetics and toxicity of the aurora kinase inhibitor danusertib
Objectives Danusertib is a serine/threonine kinase inhibitor of multiple kinases, including aurora-A, B, and C. This explorative study aims to identify possible relationships between single nucleotide polymorphisms in genes coding for drug metabolizing enzymes and transporter proteins and clearance of danusertib, to clarify the interpatient variability in exposure. In addition, this study explores the relationship between target receptor polymorphisms and toxicity of danusertib. Methods For associations with clearance, 48 cancer patients treated in a phase I study were analyzed for ABCB1, ABCG2 and FMO3 polymorphisms. Association analyses between neutropenia and drug target receptors, including KDR, RET, FLT3, FLT4, AURKB and AURKA, were performed in 30 patients treated at recommended phase II dose-levels in three danusertib phase I or phase II trials. Results No relationships between danusertib clearance and drug metabolizing enzymes and transporter protein polymorphisms were found. Only, for the one patient with FMO3 18281AA polymorphism, a significantly higher clearance was noticed, compared to patients carrying at least 1 wild type allele. No effect of target receptor genotypes or haplotypes on neutropenia was observed. Conclusions As we did not find any major correlations between pharmacogenetic variability in the studied enzymes and transporters and pharmacokinetics nor toxicity, it is unlikely that danusertib is highly susceptible for pharmacogenetic variation. Therefore, no dosing alterations of danusertib are expected in the future, based on the polymorphisms studied. However, the relationship between FMO3 polymorphisms and clearance of danusertib warrants further research, as we could study only a small group of patients
Determination of the (3x3)-Sn/Ge(111) structure by photoelectron diffraction
At a coverage of about 1/3 monolayer, Sn deposited on Ge(111) below 550 forms
a metastable (sqrt3 x sqrt3)R30 phase. This phase continuously and reversibly
transforms into a (3x3) one, upon cooling below 200 K. The photoemission
spectra of the Sn 4d electrons from the (3x3)-Sn/Ge(111) surface present two
components which are attributed to inequivalent Sn atoms in T4 bonding sites.
This structure has been explored by photoelectron diffraction experiments
performed at the ALOISA beamline of the Elettra storage ring in Trieste
(Italy). The modulation of the intensities of the two Sn components, caused by
the backscattering of the underneath Ge atoms, has been measured as a function
of the emission angle at fixed kinetic energies and viceversa. The bond angle
between Sn and its nearest neighbour atoms in the first Ge layer (Sn-Ge1) has
been measured by taking polar scans along the main symmetry directions and it
was found almost equivalent for the two components. The corresponding bond
lengths are also quite similar, as obtained by studying the dependence on the
photoelectron kinetic energy, while keeping the photon polarization and the
collection direction parallel to the Sn-Ge1 bond orientation (bond emission). A
clear difference between the two bonding sites is observed when studying the
energy dependence at normal emission, where the sensitivity to the Sn height
above the Ge atom in the second layer is enhanced. This vertical distance is
found to be 0.3 Angstroms larger for one Sn atom out of the three contained in
the lattice unit cell. The (3x3)-Sn/Ge(111) is thus characterized by a
structure where the Sn atom and its three nearest neighbour Ge atoms form a
rather rigid unit that presents a strong vertical distortion with respect to
the underneath atom of the second Ge layer.Comment: 10 pages with 9 figures, added reference
Surface soft phonon and the root3 x root3 <--> 3 x 3 phase transition in Sn/Ge(111) and Sn/Si(111)
Density Functional Theory (DFT) calculations show that the reversible
Sn/Ge(111) phase transition
can be described in terms of a surface soft phonon. The isovalent Sn/Si(111)
case does not display this transition since the phase
is the stable structure at low temperature, although it presents a partial
softening of the surface phonon. The rather flat energy surfaces for
the atomic motion associated with this phonon mode in both cases explain the
experimental similarities found at room temperature between these systems. The
driving force underlying the
phase transition is shown to be associated with the electronic energy gain due
to the Sn dangling bond rehybridization.Comment: 4 pages, Revtex, 4 Encapsulated Postscript figures, uses epsf.sty.
Final version published in Phys. Rev. Let
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