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The kagome materials AV_{3}Sb_{5} (A=K, Rb, Cs) host an intriguing interplay between unconventional superconductivity and charge-density waves. Here, we investigate CsV_{3}Sb_{5} by combining high-resolution thermal-expansion, heat-capacity, and electrical resistance under strain measurements. We directly unveil that the superconducting and charge-ordered states strongly compete, and that this competition is dramatically influenced by tuning the crystallographic c axis. In addition, we report the absence of additional bulk phase transitions within the charge-ordered state, notably associated with rotational symmetry breaking within the kagome planes. This suggests that any breaking of the C_{6} invariance occurs via different stacking of C_{6}-symmetric kagome patterns. Finally, we find that the charge-density-wave phase exhibits an enhanced A_{1g}-symmetric elastoresistance coefficient, whose large increase at low temperature is driven by electronic degrees of freedom.

The structural coexistence of dual rigid and mobile sublattices in superionic Argyrodites yields ultralow lattice thermal conductivity along with decent electrical and ionic conductivities and therefore attracts intense interest for batteries, fuel cells, and thermoelectric applications. However, a comprehensive understanding of their underlying lattice and diffusive dynamics in terms of the interplay between phonons and mobile ions is missing. Herein, inelastic neutron scattering is employed to unravel that phonon softening on heating to T c ≈ 350 K triggers fast Ag diffusion in the canonical superionic Argyrodite Ag 8 GeSe 6 . Ab initio molecular dynamics simulations reproduce the experimental neutron scattering signals and identify the partially ultrafast Ag diffusion with a large diffusion coefficient of 10 -4 cm -2 s -1 . The study illustrates the microscopic interconnection between soft phonons and mobile ions and provides a paradigm for an intertwined interaction of the lattice and diffusive dynamics in superionic materials., (© 2023 The Authors. Small published by Wiley-VCH GmbH.)

Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound 2H-TaSe 2 complemented by angle-resolved photoemission spectroscopy and density functional perturbation theory. Our results rule out the formation of a central-peak without full phonon softening for the CDW transition in 2H-TaSe 2 and provide evidence for a novel precursor region above the CDW transition temperature T CDW , which is characterized by an overdamped phonon mode and not detectable in our photoemission experiments. Thus, 2H-TaSe 2 exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions. Our ab-initio calculations explain the interplay of electron-phonon coupling and Fermi surface topology triggering the CDW phase transition and predict that the CDW soft phonon mode promotes emergent superconductivity near the pressure-driven CDW quantum critical point., (© 2023. The Author(s).)

An accurate pressure scale is a fundamental requirement to understand planetary interiors. Here, we establish a primary pressure scale extending to the multimegabar pressures of Earth's core, by combined measurement of the acoustic velocities and the density from a rhenium sample in a diamond anvil cell using inelastic x-ray scattering and x-ray diffraction. Our scale agrees well with previous primary scales and shock Hugoniots in each experimental pressure range and reveals that previous scales have overestimated laboratory pressures by at least 20% at 230 gigapascals. It suggests that the light element content in Earth's inner core (the density deficit relative to iron) is likely to be double what was previously estimated, or Earth's inner core temperature is much higher than expected, or some combination thereof.

Superconductors are of type I or II depending on whether they form an Abrikosov vortex lattice. Although bulk lead (Pb) is classified as a prototypical type-I superconductor, we show that its two-band superconductivity allows for single-flux-quantum and multiple-flux-quanta vortices in the intermediate state at millikelvin temperature. Using scanning tunneling microscopy, the winding number of individual vortices is determined from the real space wave function of its Caroli-de Gennes-Matricon bound states. This generalizes the topological index theorem put forward by Volovik for isotropic electronic states to realistic electronic structures. In addition, the bound states due to the two superconducting bands of Pb can be separately detected and the two gaps close independently inside vortices. This yields strong evidence for a low interband coupling.

We use diffuse and inelastic x-ray scattering to study the formation of an incommensurate charge-density-wave (I-CDW) in BaNi_{2}As_{2}, a candidate system for charge-driven electronic nematicity. Intense diffuse scattering is observed around the modulation vector of the I-CDW, Q_{I-CDW}. It is already visible at room temperature and collapses into superstructure reflections in the long-range ordered state where a small orthorhombic distortion occurs. A clear dip in the dispersion of a low-energy transverse optical phonon mode is observed around Q_{I-CDW}. The phonon continuously softens upon cooling, ultimately driving the transition to the I-CDW state. The transverse character of the soft-phonon branch elucidates the complex pattern of the I-CDW satellites observed in the current and earlier studies and settles the debated unidirectional nature of the I-CDW. The phonon instability and its reciprocal space position are well captured by our ab initio calculations. These, however, indicate that neither Fermi surface nesting, nor enhanced momentum-dependent electron-phonon coupling can account for the I-CDW formation, demonstrating its unconventional nature.

Understanding the organizing principles of interacting electrons and the emergence of novel electronic phases is a central endeavor of condensed matter physics. Electronic nematicity, in which the discrete rotational symmetry in the electron fluid is broken while the translational one remains unaffected, is a prominent example of such a phase. It has proven ubiquitous in correlated electron systems, and is of prime importance to understand Fe-based superconductors. Here, we find that fluctuations of such broken symmetry are exceptionally strong over an extended temperature range above phase transitions in [Formula: see text], the nickel homologue to the Fe-based systems. This lends support to a type of electronic nematicity, dynamical in nature, which exhibits a particularly strong coupling to the underlying crystal lattice. Fluctuations between degenerate nematic configurations cause splitting of phonon lines, without lifting degeneracies nor breaking symmetries, akin to spin liquids in magnetic systems., (© 2022. The Author(s).)

Electron-phonon interaction in a single-layer Tl-Pb compound on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. It is found that phonon-induced scattering of electrons at the Fermi level is primarily determined by surface electronic states responsible for bonding at the interface and by low-energy, predominantly shear-vertical vibrations of adatoms. The contribution of substrate-localized vibrations involved in the electron-phonon scattering turns out to be small. We have also estimated the superconducting transition temperature T c by solving the linearized gap equation of the Eliashberg theory. An analysis of phonon-mediated transitions for a number of electronic states in the Tl-Pb surface bands showed that the strength of the coupling varies with the binding energy, increasing as it approaches the Fermi level, and significantly depends on the surface band to which the state belongs.

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. A broad spectral phonon line shape is often interpreted as a marker of strong electron-phonon coupling associated with Fermi surface nesting, i.e., parallel sections of the Fermi surface connected by the phonon momentum. Alternatively broad phonons are known to arise from strong atomic lattice anharmonicity. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi 2 B 2 C. This new scenario likely applies to a wide range of compounds., (© 2022. The Author(s).)

Electronic nematicity is often found in unconventional superconductors, suggesting its relevance for electronic pairing. In the strongly hole-doped iron-based superconductors, the symmetry channel and strength of the nematic fluctuations, as well as the possible presence of long-range nematic order, remain controversial. Here, we address these questions using transport measurements under elastic strain. By decomposing the strain response into the appropriate symmetry channels, we demonstrate the emergence of a giant in-plane symmetric contribution, associated with the growth of both strong electronic correlations and the sensitivity of these correlations to strain. We find weakened remnants of the nematic fluctuations that are present at optimal doping, but no change in the symmetry channel of nematic fluctuations with hole doping. Furthermore, we find no indication of a nematic-ordered state in the AFe 2 As 2 (A = K, Rb, Cs) superconductors. These results revise the current understanding of nematicity in hole-doped iron-based superconductors., (© 2021. The Author(s).)

Electron-phonon interaction in the Si(111)-supported rectangular phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer structures, it is found that the phonon-induced scattering of electrons is almost exclusively determined by vibrations of In atoms. It is shown that the strength of electron-phonon coupling at the Fermi level λ(E F ) increases almost twofold upon adding the second In layer. One of the reasons is that additional low-frequency modes appear in the phonon spectrum, which favors a strong enhancement of λ(E F ). The agreement of the calculated parameter λ(E F ) = 0.99 for a double-layer structure as well as the superconducting transition temperature T c = 3.5 K with experimental estimates indicates that the discovered superconducting phase is probably a double-layer rectangular -In structure on Si(111) with a coverage of 2.4 ML. This conclusion is also supported by good agreement between the calculated electron band structure and ARPES measurements.

We study the elastoresistance of the highly correlated material CsFe_{2}As_{2} in all symmetry channels. Neutralizing its thermal expansion by means of a piezoelectric-based strain cell is demonstrated to be essential. The elastoresistance response in the in-plane symmetric channel is found to be large, while the response in the symmetry-breaking channels is weaker and provides no evidence for a divergent nematic susceptibility. Rather, our results can be interpreted naturally within the framework of a coherence-incoherence crossover, where the low-temperature coherent state is sensitively tuned by the in-plane atomic distances.

The interplay of electronic correlations, multi-orbital excitations, and spin-orbit coupling is a fertile ground for new states of matter in quantum materials. Here, we report on a polarized Raman scattering study of semimetallic SrIrO 3 . The momentum-space selectivity of Raman scattering allows to circumvent the challenge to resolve the dynamics of charges with very different mobilities. The Raman responses of both holes and electrons display an electronic continuum extending far beyond the energies allowed in a regular Fermi liquid. Analyzing this response within a memory function formalism, we extract their frequency dependent scattering rate and mass enhancement, from which we determine their DC-mobilities and electrical resistivities that agree well with transport measurement. We demonstrate that its charge dynamics is well described by a marginal Fermi liquid phenomenology, with a scattering rate close to the Planckian limit. This demonstrates the potential of this approach to investigate the charge dynamics in multi-band systems.

Cuprates exhibit antiferromagnetic, charge density wave (CDW), and high-temperature superconducting ground states that can be tuned by means of doping and external magnetic fields. However, disorder generated by these tuning methods complicates the interpretation of such experiments. Here, we report a high-resolution inelastic x-ray scattering study of the high-temperature superconductor YBa 2 Cu 3 O 6.67 under uniaxial stress, and we show that a three-dimensional long-range-ordered CDW state can be induced through pressure along the a axis, in the absence of magnetic fields. A pronounced softening of an optical phonon mode is associated with the CDW transition. The amplitude of the CDW is suppressed below the superconducting transition temperature, indicating competition with superconductivity. The results provide insights into the normal-state properties of cuprates and illustrate the potential of uniaxial-pressure control of competing orders in quantum materials., (Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.)

We have studied the electronic, lattice dynamical, and electron-phonon properties of the actinides [Formula: see text]Th x alloy within the framework of density functional perturbation theory. The self-consistent virtual crystal approximation is used for the alloy modeling, and spin-orbit coupling is included in the calculation of all relevant quantities. An overall decrease of the electron-phonon coupling (λ) by [Formula: see text] from Ac to Th was observed. However, its dependence on x shows a non-linear behavior. λ reduces just 6% from Ac to a Th content of [Formula: see text], then drops drastically (∼[Formula: see text]) from there until [Formula: see text]. The large decrease of λ for [Formula: see text] is due to the reduction of the density of states at the Fermi level ([Formula: see text]), combined with a general phonon hardening. On contrast, the behavior for [Formula: see text] is the result of a subtle balance between an enhancement of phase space and the above mentioned effects on [Formula: see text] and the phonons. The phase-space enhancement is related to the appearance of Kohn anomalies, which fade away as the Th concentration increases.

Regardless of the widely accepted opinion that there is no Raman signal from single-layer graphene when it is strongly bonded to a metal surface, we present Raman spectra of a graphene monolayer on Ni(111) and Co(0001) substrates. The high binding energy of carbon to these surfaces allows formation of lattice-matched (1 × 1) structures where graphene is significantly stretched. This is reflected in a record-breaking shift of the Raman G band by more than 100 cm -1 relative to the case of freestanding graphene. Using electron diffraction and photoemission spectroscopy, we explore the aforementioned systems together with polycrystalline graphene on Co and analyze possible intercalation of oxygen at ambient conditions. The results obtained are fully supported by Raman spectroscopy. Performing a theoretical investigation of the phonon dispersions of freestanding graphene and stretched graphene on the strongly interacting Co surface, we explain the main features of the Raman spectra. Our results create a reliable platform for application of Raman spectroscopy in diagnostics of chemisorbed graphene and related materials.

The use of topological edge states for spintronic applications could be severely hampered by limited lifetimes due to intrinsic many-body interactions, in particular electron-phonon coupling. Previous works to determine the intrinsic coupling strength did not provide a coherent answer. Here, the electron-phonon interaction in the metallic surface state of 3D topological insulators is revised within a first principles framework. For the archetypical cases of Bi 2 Se 3 and Bi 2 Te 3 , we find an overall weak coupling constant of less than 0.15, but with a characteristic energy dependence. Derived electronic self-energies compare favorably with previous angle-resolved photoemission spectroscopy results. The prevailing coupling is carried by optical modes of polar character, which is weakly screened by the metallic surface state and can be reduced by doping into bulk bands. We do not find any indication of a strong coupling to the A 1g mode or the presence of a Kohn anomaly in the surface phonon spectrum. The weak intrinsic electron-phonon coupling guarantees long-lived quasiparticles at elevated temperatures.

Alkali and alkali-earth metal hydrides have high volumetric and gravimetric hydrogen densities, but due to their high thermodynamic stability, they possess high dehydrogenation temperatures which may be reduced by transforming these compounds into less stable states/configurations. We present a systematic computational study of the electron doping effects on the stability of the alkali metal hydride NaH substituted with Mg, using the self-consistent version of the virtual crystal approximation to model the alloy Na 1-x Mg x H. The phonon dispersions were studied paying special attention to the crystal stability and the correlations with the electronic structure taking into account the zero point energy contribution. We found that substitution of Na by Mg in the hydride invokes a reduction of the frequencies, leading to dynamical instabilities for Mg content of 25%. The microscopic origin of these instabilities could be related to the formation of ellipsoidal Fermi surfaces centered at the L point due to the metallization of the hydride by the Mg substitution. Applying the quasiharmonic approximation, thermodynamic properties like heat capacities, vibrational entropies and vibrational free energies as a function of temperature at zero pressure are obtained. These properties determine an upper temperature for the thermodynamic stability of the hydride, which decreases from 600 K for NaH to 300 K at 20% Mg concentration. This significant reduction of the stability range indicates that dehydrogenation could be favoured by electron doping of NaH.

The iron-based superconductors AFe_{2}As_{2} with A=K, Rb, Cs exhibit large Sommerfeld coefficients approaching those of heavy-fermion systems. We have investigated the magnetostriction and thermal expansion of this series to shed light on this unusual behavior. Quantum oscillations of the magnetostriction allow identifying the band-specific quasiparticle masses which by far exceed the band-structure derived masses. The divergence of the Grüneisen ratio derived from thermal expansion indicates that with increasing volume along the series a quantum critical point is approached. The critical fluctuations responsible for the enhancement of the quasiparticle masses appear to weaken the superconducting state.

We report an ab initio study of the effect of hydrostatic pressure and uniaxial strain on electronic properties of KNa2Bi, a cubic bialkali bismuthide. It is found that this zero-gap semimetal with an inverted band structure at the Brillouin zone center can be driven into various topological phases under proper external pressure. We show that upon hydrostatic compression KNa2Bi turns into a trivial semiconductor with a conical Dirac-type dispersion of electronic bands at the point of the topological transition while the breaking of cubic symmetry by applying a uniaxial strain converts the compound into a topological insulator or into a three-dimensional Dirac semimetal with nontrivial surface Fermi arcs depending on the sign of strain. The calculated phonon dispersions show that KNa2Bi is dynamically stable both in the cubic structure (at any considered pressures) and in the tetragonal phase (under uniaxial strain).

The interactions of electronic, spin and lattice degrees of freedom in solids result in complex phase diagrams, new emergent phenomena and technical applications. While electron-phonon coupling is well understood, and interactions between spin and electronic excitations are intensely investigated, only little is known about the dynamic interactions between spin and lattice excitations. Noncentrosymmetric FeSi is known to undergo with increasing temperature a crossover from insulating to metallic behaviour with concomitant magnetic fluctuations, and exhibits strongly temperature-dependent phonon energies. Here we show by detailed inelastic neutron-scattering measurements and ab initio calculations that the phonon renormalization in FeSi is linked to its unconventional magnetic properties. Electronic states mediating conventional electron-phonon coupling are only activated in the presence of strong magnetic fluctuations. Furthermore, phonons entailing strongly varying Fe-Fe distances are damped via dynamic coupling to the temperature-induced magnetic moments, highlighting FeSi as a material with direct spin-phonon coupling and multiple interaction paths.

The electron-phonon coupling parameters in the vicinity of the Γ point, λ(Γ), for electronic quantum well states in epitaxial lead films on a Si(1 1 1) substrate are measured using 5, 7 and 12 ML films and femtosecond laser photoemission spectroscopy. The λ (Γ) values in the range of 0.6-0.9 were obtained by temperature-dependent line width analysis of occupied quantum well states and found to be considerably smaller than the momentum averaged electron-phonon coupling at the Fermi level of bulk lead, (λ = 1.1-1.7). The results are compared to density functional theory calculations of the lead films with and without interfacial stress. It is shown that the discrepancy can not be explained by means of confinement effects or simple structural modifications of the Pb films and, thus, is attributed to the influence of the substrate on the Pb electronic and vibrational structures.

The quasi two-dimensional electron gas on a metal film can transmit to the surface even minute mechanical disturbances occurring in the depth, thus allowing the gentlest of all surface probes, helium atoms, to perceive the vibrations of the deepest atoms via the induced surface-charge density oscillations. A density functional perturbation theory (DFPT) and a helium atom scattering study of the phonon dispersion curves in lead films of up to 7 mono-layers on a copper substrate show that: (a) the electron-phonon interaction is responsible for the coupling of He atoms to in-depth phonon modes; and (b) the inelastic HAS intensity from a given phonon mode is proportional to its electron-phonon coupling. The direct determination of mode-selected electron-phonon coupling strengths has great relevance for understanding superconductivity in thin films and two-dimensional systems.

Using resistivity, heat-capacity, thermal-expansion, and susceptibility measurements we study the normal-state behavior of KFe2As2. Both the Sommerfeld coefficient (γ≈103 mJ mol(-1) K(-2)) and the Pauli susceptibility (χ≈4×10(-4)) are strongly enhanced, which confirm the existence of heavy quasiparticles inferred from previous de Haas-van Alphen and angle-resolved photoemission spectroscopy experiments. We discuss this large enhancement using a Gutzwiller slave-boson mean-field calculation, which shows the proximity of KFe2As2 to an orbital-selective Mott transition. The temperature dependence of the magnetic susceptibility and the thermal expansion provide strong experimental evidence for the existence of a coherence-incoherence crossover, similar to what is found in heavy fermion and ruthenate compounds, due to Hund's coupling between orbitals.

We report an inelastic neutron scattering investigation of phonons with energies up to 159 meV in the conventional superconductor YNi(2)B(2)C. Using the sweep mode, a newly developed time-of-flight technique involving the continuous rotation of a single crystal specimen, allowed us to measure a four-dimensional volume in (Q, E) space and, thus, determine the dispersion surface and linewidths of the A(1g) (≈102 meV) and A(u) (≈159 meV) type phonon modes over the whole Brillouin zone. Despite of having linewidths of Γ=10 meV, A(1g) modes do not strongly contribute to the total electron-phonon coupling constant λ. However, experimental linewidths show a remarkable agreement with ab initio calculations over the complete phonon energy range, demonstrating the accuracy of such calculations in a rare comparison to a comprehensive experimental data set.

Thermal expansion data are used to study the uniaxial pressure dependence of the electronic-magnetic entropy of Ba(Fe(1-x)Co(x))2As2. Uniaxial pressure is found to be proportional to doping and, thus, also an appropriate tuning parameter in this system. Many of the features predicted to occur for a pressure-tuned quantum critical system, in which superconductivity is an emergent phase hiding the critical point, are observed. The electronic-magnetic Grüneisen parameters associated with the spin-density wave and superconducting transitions further demonstrate an intimate connection between both ordering phenomena.

We present an ab initio study of the lattice dynamics of the Pb(111) surface. The calculations were carried out within the density-functional theory using a linear response approach in the mixed-basis pseudopotential representation. We observe a rich spectrum of surface localized modes, and make a detailed assignment to measured modes in a recent helium-atom scattering experiment. We find that the inclusion of spin–orbit coupling considerably softens the phonon spectrum of the surface, thereby improving the agreement with experiment significantly.

We report high-resolution inelastic x-ray measurements of the soft phonon mode in the charge-density-wave compound TiSe(2). We observe a complete softening of a transverse optic phonon at the L point, i.e., q=(0.5, 0, 0.5), at T≈T(CDW). Detailed ab initio calculations for the electronic and lattice dynamical properties of TiSe(2) are in quantitative agreement with experimental frequencies for the soft phonon mode. The observed broad range of renormalized phonon frequencies, (0.3, 0, 0.5)≤q≤(0.5, 0, 0.5), is directly related to a broad peak in the electronic susceptibility stabilizing the charge-density-wave ordered state. Our analysis demonstrates that a conventional electron-phonon coupling mechanism can explain a structural instability and the charge-density-wave order in TiSe(2) although other mechanisms might further boost the transition temperature.

Motivated by predictions of a substantial contribution of the "buckling" vibration of the CuO(2) layers to d-wave superconductivity in the cuprates, we have performed an inelastic neutron scattering study of this phonon in an array of untwinned crystals of YBa(2)Cu(3)O(7). The data reveal a pronounced softening of the phonon at the in-plane wave vector q=(0,0.3) upon cooling below ~105 K, but no corresponding anomaly at q=(0.3,0). Based on the observed in-plane anisotropy, we argue that the electron-phonon interaction responsible for this anomaly supports an electronic instability associated with a uniaxial charge-density modulation and does not mediate d-wave superconductivity., (© 2011 American Physical Society)

We report inelastic x-ray scattering measurements of the temperature dependence of phonon dispersion in the prototypical charge-density-wave (CDW) compound 2H-NbSe2. Surprisingly, acoustic phonons soften to zero frequency and become overdamped over an extended region around the CDW wave vector. This extended phonon collapse is dramatically different from the sharp cusp in the phonon dispersion expected from Fermi surface nesting. Instead, our experiments, combined with ab initio calculations, show that it is the wave vector dependence of the electron-phonon coupling that drives the CDW formation in 2H-NbSe2 and determines its periodicity. This mechanism explains the so far enigmatic behavior of CDW in 2H-NbSe2 and may provide a new approach to other strongly correlated systems where electron-phonon coupling is important.

The electron-phonon coupling (EPC) strength for each phonon mode in superconducting Pb films is measured by inelastic helium atom scattering (IHAS). This surprising ability of IHAS relies on two facts: (a) In ultrathin metal films, the EPC range exceeds the film thickness, thus enabling IHAS to detect most film phonons, even 1 nm below the surface; (b) IHAS scattering amplitudes from single phonons are shown, by first-principle arguments, to be proportional to the respective EPC strengths. Thus IHAS is the first experiment providing mode-selected EPC strengths (mode-lambda spectroscopy)., (© 2011 American Physical Society)

We present a first-principles study of the nature of the binding of a c(2×2)-CO overlayer on Ag(001) and of the origin of CO-CO interactions upon adsorption. Electronic structural changes induced by molecular adsorption provide an interpretation for earlier X-ray photoemission valence band spectra of CO/Ag(001). Our results establish that CO chemisorbs on clean Ag(001) and follows the Blyholder model of donation and back-donation between CO and metal orbitals. We analyze the origin of the dispersion of the C-O stretch mode and attest that it is caused by the metal-CO coupling. Specifically, the coupling of CO to Ag, although the weakest of those between it and transition and other noble metals, greatly enhances the intermolecular force constants. We also find that the response of the charge density around CO is much stronger and of longer range when the molecule stretches than when it rigidly vibrates against the surface. This difference explains why the C-O stretch mode disperses while the Ag-CO stretch mode does not.

We present an ab initio study of the effect of spin-orbit coupling on the dynamical properties of the Tl(0001) surface as well as on the electron-phonon interaction at the surface. The calculations based on density-functional theory were carried out using a linear response approach and a mixed-basis pseudopotential method. It is shown that the spin-orbit effects on the phonon spectrum and the electron-phonon interaction at the Fermi level of the surface are weak but conspire to a reduction in the electron-phonon coupling strength by 16%.

We examine the phonon dispersion of c(2 × 2)-CO on Ag(001) by applying density functional perturbation theory with the generalized-gradient approximation. Our calculations indicate that the c(2 × 2)-CO overlayer on Ag(001) is dynamically stable. We find that the bond length of CO is expanded and its stretch mode (ν(1)) softened by ∼ 9 meV upon adsorption on Ag(001), in excellent agreement with experiments. We show that ν(1) at [Formula in text] alone cannot gauge the metal-CO interaction since it is not entirely determined by the C-O intramolecular force constant. Further softening of ν(1) on Ag(001) is obtained outside [Formula in text], indicative of CO-CO interactions even at a distance of ∼ 4 Å. The frequency of the Ag-CO stretch mode (ν(2)) is ∼ 30 meV and it is nearly dispersionless, implying that the perturbation corresponding to this mode is short-ranged. The frustrated rotation mode of CO (ν(3)) overlaps with the bulk band and mixes with substrate modes inside the SBZ, suggesting this as one of the key features for the enhanced diffusivity of CO on Ag surfaces over that on Cu surfaces. The frustrated translation mode of CO (ν(4)) is everywhere below ∼ 2.8 meV and therefore mixes with substrate modes in the region of the SBZ around [Formula in text]. Depending on the q vector, vertical and in-plane surface modes may soften or stiffen with respect to their counterpart on clean Ag(001). Although the response of most Ag(001) modes to CO adsorption is similar to that of corresponding Cu(001) modes, there are some contrasting features between the dynamics of the two surfaces concerning the changes in the surface force constants and mixing of S(6) with ν(3) on Ag(001).

We measured phonon dispersions of CaFe2As2 using inelastic neutron scattering and compared our results to predictions of density functional theory in the local density approximation. The calculation gives correct frequencies of most phonons if the experimental crystal structure is used, except observed linewidths/frequencies of certain modes were larger/softer than predicted. Strong temperature dependence of some phonons near the structural phase transition near 172 K may indicate strong electron-phonon coupling and/or anharmonicity, which may be important for superconductivity.

The energy gap Delta of superconducting Pb islands grown on Si(111) was probed in situ between 5 and 60 monolayers by low-temperature scanning tunneling spectroscopy. Delta was found to decrease from its bulk value as a function of inverse island thickness. Corresponding T_{c} values, estimated using bulk gap-to-T_{c} ratio, are in quantitative agreement with ex situ magnetic susceptibility measurements, however, in strong contrast to previous scanning probe results. Layer-dependent ab initio density functional calculations for freestanding Pb films show that the electron-phonon coupling constant, determining T_{c}, decreases with diminishing film thickness.

We investigated the effect of electron doping on the phonon dispersion and electron-phonon coupling of a small diameter (3, 3) carbon nanotube using first principles density functional perturbation theory. Electron doping increases the number of nesting features in the electronic band structure, which is reflected in a wealth of phonon anomalies. We found that the overall electron-phonon coupling is substantially enhanced with respect to the pristine tube, which improves superconductivity. At the same time, the intrinsic Peierls instability remains similar, but the Peierls temperature still remains larger than the superconducting transition temperature.

Objective: Investigation of the correlation between the colposcopic sign inner border and cervical intraepithelial neoplasia (CIN) 2 or 3 and its association with specific human papillomavirus (HPV) types and the age of the patient., Study Design: Colpophotographs or cervicograms were taken from 947 women referred due to an abnormal cervical finding. Occurrence of the colposcopic sign inner border was evaluated retrospectively by 2 independent colposcopists. Histologic evaluation was based on punch or cone biopsies. Human papillomavirus testing was done using Hybrid Capture I or a polymerase chain reaction-based HPV test., Results: The prevalence of the colposcopic phenomenon inner border in women with an atypical transformation zone was 7.6% (53/695). In 70% of women with inner border, CIN 2 or 3 was confirmed histologically. The sensitivity of the colposcopic sign inner border for detection of CIN 2 or 3 was 20%, and the specificity was 97%. In patients with inner border, the odds ratio for CIN 2 or 3 was 7.7 (95% CI=4.2-14.3). There was no significant association between inner border and any high-risk HPV type. Cervical intraepithelial neoplasia 2 or 3 associated with inner border was significantly more frequent in patients younger than 35 years., Conclusion: Inner border is a rare colposcopic phenomenon but highly specific for CIN 2 or 3 in young women.

Objective: Interobserver and intraobserver correlation between the colposcopic phenomenon ridge sign and its association with cervical intraepithelial neoplasia (CIN) 2 or 3, with a specific human papillomavirus (HPV) type, and with the age of the patient., Study Design: Colpophotographs, cervical smears, and histologic results of punch or cone biopsies of 592 patients were evaluated. Colpophotographs were analyzed retrospectively for the presence or absence of an opaque acetowhite ridge at the squamocolumnar junction (ridge sign) by 3 gynecologists of different experience., Results: Interobserver reliability for colposcopic grading of CIN was between 18.2% and 82.3%. Concerning the ridge sign, interobserver agreement varied between 25.3% and 49.4% according to the observers' experience, and intraobserver reliability varied between 56.4% and 67.5% (Cohen kappa=0.310-0.469). In 83 (14.0%) of 592 patients, a ridge sign was diagnosed by the most experienced investigator. Cervical intraepithelial neoplasia 2 or 3 was confirmed histologically in 53 of these 83 women (63.8%). Sensitivity of ridge sign for detection of CIN 2 or 3 was 33.1%; specificity was 93.1%. Women with ridge sign were significantly younger than women with no ridge sign (p< .001). Ridge sign was associated with the presence of HPV 16 (p< .001)., Conclusion: Ridge sign is a highly specific marker for CIN 2 or 3 and associated with HPV 16 and young age.

We show that the superconducting energy gap 2Delta can be directly observed in phonon spectra, as predicted by recent theories. In addition, since each phonon probes the gap on only a small part of the Fermi surface, the gap anisotropy can be studied in detail. Our neutron scattering investigation of the anisotropic conventional superconductor YNi2B2C demonstrates this new application of phonon spectroscopy.

Using the local density approximation and a realistic phonon spectrum we determine the momentum and frequency dependence of alpha(2)F(k,omega) in YBa(2)Cu(3)O(7) for the bonding, antibonding, and chain band. The resulting self-energy Sigma is rather small near the Fermi surface. For instance, for the antibonding band the maximum of ReSigma as a function of frequency is about 7 meV at the nodal point in the normal state and the ratio of bare and renormalized Fermi velocities is 1.18. These values are a factor of 3-5 too small compared to the experiment showing that only a small part of Sigma can be attributed to phonons. Furthermore, the frequency dependence of the renormalization factor Z(k,omega) is smooth and has no anomalies at the observed kink frequencies which means that phonons cannot produce well-pronounced kinks in stoichiometric YBa(2)Cu()3)O(7), at least, within the local density approximation.

The aim of our study was to assess the cumulative 5-year diagnoses of CIN2, CIN3 or invasive cervical cancer (CIN2+) after concurrent screening by high-risk HPV test and Pap smear in a primary screening setting. Four thousand thirty-four women from Eastern Thuringia/Germany were recruited from 1996 to 1998 for baseline screening that included routine cytology, high-risk HPV testing by consensus primer PCR GP5+/6+ and routine colposcopy. After a median of 59 months 3,153 women participated in final screening using identical methods. Women with abnormal cytology or colposcopy or a positive high-risk HPV test at any time during the study period were recalled for expert colposcopy and histologic verification. CIN2+ was detected in 160 women resulting in a cumulative 5-year proportion of 4.4% (95% CI: 3.7-5.0%). Of 3,702 women who were high-risk HPV negative at baseline, 34 (1.1-95% CI: 0.7-1.4%) had either prevalent CIN2+ or developed CIN2+ within the observation period. HPV/cytology double negatives at baseline were at lowest risk for CIN2+ (1.0-95% CI: 0.7-1.4%) compared to screening positives (16.8-100% depending on combined test results). The 5-year negative predictive value in HPV-/Cyto- women was 99.0% (95% CI: 98.6-99.3%). This suggests that a prolongation of the screening intervals in this group is feasible. However, it should be noted that 1 woman developed a microinvasive carcinoma within the observation period. Moreover, 2 women with prevalent cancer were missed by both tests. The prognostic relevance of concurrent high-risk HPV/cytology screening needs to be verified further by randomized trials., ((c) 2005 Wiley-Liss, Inc.)

Human papillomavirus (HPV) types 16 and 18 are known to play a major role in cervical carcinogenesis. Additional genetic alterations are required for the development and progression of cervical cancer. Previously, we showed that the introduction of an entire human chromosome 4 into HPV-immortalized cells by microcell-mediated chromosome transfer (MMCT) can induce senescence in cell hybrids. In the present study, we established eight new murine donor cell lines harboring different fragments of the human chromosome 4. These were tested for their ability to induce senescence by MMCT into HPV16-immortalized keratinocytes (HPK II) and cervical carcinoma cells (HeLa). By exclusion, we could identify a region for a putative senescence gene or genes at 4q35.1-->qter. Further evidence that this locus may be involved in cervical carcinogenesis was obtained by studying sections of high-grade cervical intraepithelial neoplasias (CIN2/3) and cervical cancers from 87 women using a combination of interphase fluorescence in situ hybridization (I-FISH) and microsatellite PCR. I-FISH indicated copy number loss at 4q34-->qter. Microsatellite analysis showed that loss of one or more alleles at chromosome 4 was more frequent in the cervical carcinomas than in the CINs. Loss of heterozygosity (LOH) affected four areas, D4S412 (4p16.3), D4S2394 (4q28.2), D4S3041 (4q32.3), and D4S408 (4q35.1), and was highest at D4S408. LOH at terminal 4q has been reported previously for cervical carcinomas and other human malignancies. This is the first report associating allelic loss at 4q34-->qter with high-grade intraepithelial neoplasia and cervical carcinoma, and the first experimental evidence that this locus or these loci can induce senescence in cervical carcinoma cells and HPV16-immortalized cells., ((c) 2005 Wiley-Liss, Inc.)

The recently discovered anisotropic superconductor MgB2 is the first of its kind showing the intriguing properties of two-band superconductivity. By tunneling experiments using thin film tunnel junctions, electron-coupled phonon spectra were determined showing that superconductivity in MgB2 is phonon mediated. In a further analysis, which involves first principles calculations, the strongest feature in these spectra could be traced back to the key quantity of two-band superconductivity, the interband pairing interaction. For the phonons, this interaction turns out quite selective. It involves mainly low-energy optical phonon modes, where the boron atoms move perpendicular to the boron planes.

We report the enantioselective total synthesis of cribrostatin IV (1). Key features of this synthesis involve the convergent coupling of two highly functionalized homochiral components followed by a "lynchpin" Mannich cyclization to establish the pentacyclic core (cf. 19 --> 20).

We present a detailed study of the lattice dynamics and electron-phonon coupling for a (3,3) carbon nanotube which belongs to the class of small diameter based nanotubes which have recently been claimed to be superconducting. We treat the electronic and phononic degrees of freedom completely by modern ab initio methods without involving approximations beyond the local density approximation. Using density functional perturbation theory we find a mean-field Peierls transition temperature of approximately 240 K which is an order of magnitude larger than the calculated superconducting transition temperature. Thus in (3,3) tubes the Peierls transition might compete with superconductivity. The Peierls instability is related to the special 2k(F) nesting feature of the Fermi surface. Because of the special topology of the (n,n) tubes we also find a phonon softening at the Gamma point.

The molecular signatures of 20 severe cervical intraepithelial neoplasia (CIN3) cases and 10 cervical squamous cell cancers were determined to define cancer-related gene expression profiles. RNAs extracted from microdissected tissues were amplified by SMART technology and used as probes for hybridization of commercially available cDNA array filters comprising 1,176 cancer-related genes. Ninety-two differentially expressed genes were identified by comparison of pooled cDNA from CIN3 vs. cervical cancer. Heterogeneity in expression of this subset of genes was then analyzed for each biopsy using an algorithm for self-organizing maps. For several gene clusters, the expression pattern for CIN3 differed significantly from that of cancer. Moreover, hierarchical clustering revealed significant differences in distribution of CIN and cancer. Several CIN cases were more strongly related to cancer, suggesting that gene expression profiling may be useful for subdividing pathologically indistinguishable precancers into different biologic entities. This approach also provides a basis for the identification of putative prognostic markers and for targeted molecular therapy.

We study phonons in MgB2 using inelastic x-ray scattering (1.6 and 6 meV resolution). We clearly observe the softening and broadening of the crucial E(2g) mode through the Kohn anomaly along GammaM, in excellent agreement with ab initio calculations. Low temperature measurements (just above and below T(c)) show negligible changes for the momentum transfers investigated and no change in the E(2g) mode at A between room temperature and 16 K. We report the presence of a longitudinal mode along GammaA near in energy to the E(2g) mode that is not predicted by theory.

Background: Tumors of the retrorectal space are rare. They comprise a heterogeneous group of benign or malignant tumors that cause similar symptoms due to their location in presacral space. If possible, complete surgery excision is the therapy of choice mainly through a sacral, abdominal-sacral, or a pure abdominal or perineal axis., Case Report: A 15-year-old asymptomatic patient was diagnosed with a retrouterine tumor during her first gynecological examination. Magnetic resonance imaging of the pelvis showed a 10 x 8.5 x 7-cm encapsulated presacral tumor. Retrorectal ganglioneurofibroma was removed by laparoscopy with preservation of the sympathetic and parasympathetic nerves and the sacral roots of the ischiadic nerves. No sensory or motoric dysfunction of the legs, bladder, or rectum was observed postoperatively., Conclusion: This is the first case report of a complete endoscopic removal of large presacral ganglioneurofibroma in an asymptomatic woman.

Background: We aimed to evaluate the microscopic extent of endometriosis in surgical en-bloc specimens of vaginal skin, rectovaginal septum, cul-de-sac, and part of the rectosigmoid bowel., Methods: From December, 1997 to October, 2001, 50 patients with the trias of intestinal pain, palpable disease in the rectovaginal septum, and laparoscopic diagnosis of endometriosis of the cul-de-sac and/or rectosigmoid colon underwent combined laparoscopic-vaginal en-bloc resection of the cul-de-sac with partial resection of the posterior vaginal wall and rectum with reanastomosis by minilaparotomy. All surgical specimens were histopathologically evaluated in a standardized fashion., Results: The mean length of the bowel specimen was 7.48 cm. Endometriosis involved the serosa and muscularis propria in all patients, the submucosa in 17 patients (34%), and the mucosa in five patients (10%). After a mean follow-up of 32 months, 90% of patients reported a considerable improvement or were completely free of symptoms and the rate of recurrence was 4% (two patients)., Conclusions: Partial bowel resection indicates the depth and multifocality of endometriosis affecting the recto-sigmoid colon. Such extensive surgery appears justified by the extent of the lesions and the long-term relief of symptoms achieved.