Real space finite difference method for conductance calculations

We present a general method for calculating coherent electronic transport in quantum wires and tunnel junctions. It is based upon a real space high order finite difference representation of the single particle Hamiltonian and wave functions. Landauer's formula is used to express the conductance as a scattering problem. Dividing space into a scattering region and left and right ideal electrode regions, this problem is solved by wave function matching (WFM) in the boundary zones connecting these regions. The method is tested on a model tunnel junction and applied to sodium atomic wires. In particular, we show that using a high order finite difference approximation of the kinetic energy operator leads to a high accuracy at moderate computational costs.Comment: 13 pages, 10 figure

Heterovalent interlayers and interface states: an ab initio study of GaAs/Si/GaAs (110) and (100) heterostructures

We have investigated ab initio the existence of localized states and resonances in abrupt GaAs/Si/GaAs (110)- and (100)-oriented heterostructures incorporating 1 or 2 monolayers (MLs) of Si, as well as in the fully developed Si/GaAs (110) heterojunction. In (100)-oriented structures, we find both valence- and conduction-band related near-band edge states localized at the Si/GaAs interface. In the (110) systems, instead, interface states occur deeper in the valence band; the highest valence-related resonances being about 1 eV below the GaAs valence-band maximum. Using their characteristic bonding properties and atomic character, we are able to follow the evolution of the localized states and resonances from the fully developed Si/GaAs binary junction to the ternary GaAs/Si/GaAs (110) systems incorporating 2 or 1 ML of Si. This approach also allows us to show the link between the interface states of the (110) and (100) systems. Finally, the conditions for the existence of localized states at the Si/GaAs (110) interface are discussed based on a Koster-Slater model developed for the interface-state problem.Comment: REVTeX 4, 14 pages, 15 EPS figure

Schottky barrier heights at polar metal/semiconductor interfaces

Using a first-principle pseudopotential approach, we have investigated the Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100) junctions, and their dependence on the semiconductor chemical composition and surface termination. A model based on linear-response theory is developed, which provides a simple, yet accurate description of the barrier-height variations with the chemical composition of the semiconductor. The larger barrier values found for the anion- than for the cation-terminated surfaces are explained in terms of the screened charge of the polar semiconductor surface and its image charge at the metal surface. Atomic scale computations show how the classical image charge concept, valid for charges placed at large distances from the metal, extends to distances shorter than the decay length of the metal-induced-gap states.Comment: REVTeX 4, 11 pages, 6 EPS figure

Collapse of the Mott gap and emergence of a nodal liquid in lightly doped Sr2_2IrO4_4

Superconductivity in underdoped cuprates emerges from an unusual electronic state characterised by nodal quasiparticles and an antinodal pseudogap. The relation between this state and superconductivity is intensely studied but remains controversial. The discrimination between competing theoretical models is hindered by a lack of electronic structure data from related doped Mott insulators. Here we report the doping evolution of the Heisenberg antiferromagnet Sr$_2$IrO$_4$, a close analogue to underdoped cuprates. We demonstrate that metallicity emerges from a rapid collapse of the Mott gap with doping, resulting in lens-like Fermi contours rather than disconnected Fermi arcs as observed in cuprates. Intriguingly though, the emerging electron liquid shows nodal quasiparticles with an antinodal pseudogap and thus bares strong similarities with underdoped cuprates. We conclude that anisotropic pseudogaps are a generic property of two-dimensional doped Mott insulators rather than a unique hallmark of cuprate high-temperature superconductivity

Competition of Superconductivity and Antiferromagnetism in a d-Wave Vortex Lattice

The d-wave vortex lattice state is studied within the framework of Bogoliubov-de Gennes (BdG) mean field theory. We allow antiferromagnetic (AFM) order to develop self-consistently along with d-wave singlet superconducting (dSC) order in response to an external magnetic field that generates vortices. The resulting AFM order has strong peaks at the vortex centers, and changes sign, creating domain walls along lines where $\nabla \times j_s \approx 0$. The length scale for decay of this AFM order is found to be much larger than the bare d-wave coherence length, $\xi$. Coexistence of dSC and AFM order in this system is shown to induce $\pi$-triplet superconducting order. Competition between different orders is found to suppress the local density of states at the vortex center and comparison to recent experimental findings is discussed.Comment: 10 pages, 7 figure

The price of tumor control: an analysis of rare side effects of anti-CTLA-4 therapy in metastatic melanoma from the ipilimumab network

Background: Ipilimumab, a cytotoxic T-lymphocyte antigen-4 (CTLA-4) blocking antibody, has been approved for the treatment of metastatic melanoma and induces adverse events (AE) in up to 64% of patients. Treatment algorithms for the management of common ipilimumab-induced AEs have lead to a reduction of morbidity, e.g. due to bowel perforations. However, the spectrum of less common AEs is expanding as ipilimumab is increasingly applied. Stringent recognition and management of AEs will reduce drug-induced morbidity and costs, and thus, positively impact the cost-benefit ratio of the drug. To facilitate timely identification and adequate management data on rare AEs were analyzed at 19 skin cancer centers. Methods and Findings: Patient files (n = 752) were screened for rare ipilimumab-associated AEs. A total of 120 AEs, some of which were life-threatening or even fatal, were reported and summarized by organ system describing the most instructive cases in detail. Previously unreported AEs like drug rash with eosinophilia and systemic symptoms (DRESS), granulomatous inflammation of the central nervous system, and aseptic meningitis, were documented. Obstacles included patientś delay in reporting symptoms and the differentiation of steroid-induced from ipilimumab-induced AEs under steroid treatment. Importantly, response rate was high in this patient population with tumor regression in 30.9% and a tumor control rate of 61.8% in stage IV melanoma patients despite the fact that some patients received only two of four recommended ipilimumab infusions. This suggests that ipilimumab-induced antitumor responses can have an early onset and that severe autoimmune reactions may reflect overtreatment. Conclusion: The wide spectrum of ipilimumab-induced AEs demands doctor and patient awareness to reduce morbidity and treatment costs and true ipilimumab success is dictated by both objective tumor responses and controlling severe side effects

QED3 theory of pairing pseudogap in cuprates: From d-wave superconductor to antiferromagnet via "algebraic" Fermi liquid

High-$T_c$ cuprates differ from conventional superconductors in three crucial aspects: the superconducting state descends from a strongly correlated Mott-Hubbard insulator, the order parameter exhibits d-wave symmetry and superconducting fluctuations play an all important role. We formulate a theory of the pseudogap state in the cuprates by taking the advantage of these unusual features. The effective low energy theory within the pseudogap phase is shown to be equivalent to the (anisotropic) quantum electrodynamics in (2+1) space-time dimensions (QED$_3$). The role of Dirac fermions is played by the nodal BdG quasiparticles while the massless gauge field arises through unbinding of quantum vortex-antivortex degrees of freedom. A detailed derivation of this QED$_3$ theory is given and some of its main physical consequences are inferred for the pseudogap state. We focus on the properties of symmetric QED$_3$ and propose that inside the pairing protectorate it assumes the role reminiscent of that played by the Fermi liquid theory in conventional metals.Comment: 31 pages, 4 figures; replaced with revised versio

Scanning tunneling spectroscopy of high-temperature superconductors

Tunneling spectroscopy played a central role in the experimental verification of the microscopic theory of superconductivity in the classical superconductors. Initial attempts to apply the same approach to high-temperature superconductors were hampered by various problems related to the complexity of these materials. The use of scanning tunneling microscopy/spectroscopy (STM/STS) on these compounds allowed to overcome the main difficulties. This success motivated a rapidly growing scientific community to apply this technique to high-temperature superconductors. This paper reviews the experimental highlights obtained over the last decade. We first recall the crucial efforts to gain control over the technique and to obtain reproducible results. We then discuss how the STM/STS technique has contributed to the study of some of the most unusual and remarkable properties of high-temperature superconductors: the unusual large gap values and the absence of scaling with the critical temperature; the pseudogap and its relation to superconductivity; the unprecedented small size of the vortex cores and its influence on vortex matter; the unexpected electronic properties of the vortex cores; the combination of atomic resolution and spectroscopy leading to the observation of periodic local density of states modulations in the superconducting and pseudogap states, and in the vortex cores.Comment: To appear in RMP; 65 pages, 62 figure

Counter-current chromatography for the separation of terpenoids: A comprehensive review with respect to the solvent systems employed

Copyright @ 2014 The Authors.This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited.Natural products extracts are commonly highly complex mixtures of active compounds and consequently their purification becomes a particularly challenging task. The development of a purification protocol to extract a single active component from the many hundreds that are often present in the mixture is something that can take months or even years to achieve, thus it is important for the natural product chemist to have, at their disposal, a broad range of diverse purification techniques. Counter-current chromatography (CCC) is one such separation technique utilising two immiscible phases, one as the stationary phase (retained in a spinning coil by centrifugal forces) and the second as the mobile phase. The method benefits from a number of advantages when compared with the more traditional liquid-solid separation methods, such as no irreversible adsorption, total recovery of the injected sample, minimal tailing of peaks, low risk of sample denaturation, the ability to accept particulates, and a low solvent consumption. The selection of an appropriate two-phase solvent system is critical to the running of CCC since this is both the mobile and the stationary phase of the system. However, this is also by far the most time consuming aspect of the technique and the one that most inhibits its general take-up. In recent years, numerous natural product purifications have been published using CCC from almost every country across the globe. Many of these papers are devoted to terpenoids-one of the most diverse groups. Naturally occurring terpenoids provide opportunities to discover new drugs but many of them are available at very low levels in nature and a huge number of them still remain unexplored. The collective knowledge on performing successful CCC separations of terpenoids has been gathered and reviewed by the authors, in order to create a comprehensive document that will be of great assistance in performing future purifications. © 2014 The Author(s)

Vaccination with LAG-3Ig (IMP321) and Peptides Induces Specific CD4 and CD8 T-Cell Responses in Metastatic Melanoma Patients-Report of a Phase I/IIa Clinical Trial.

PURPOSE: Cancer vaccines aim to generate and maintain antitumor immune responses. We designed a phase I/IIa clinical trial to test a vaccine formulation composed of Montanide ISA-51 (Incomplete Freund's Adjuvant), LAG-3Ig (IMP321, a non-Toll like Receptor agonist with adjuvant properties), and five synthetic peptides derived from tumor-associated antigens (four short 9/10-mers targeting CD8 T-cells, and one longer 15-mer targeting CD4 T-cells). Primary endpoints were safety and T-cell responses. EXPERIMENTAL DESIGN: Sixteen metastatic melanoma patients received serial vaccinations. Up to nine injections were subcutaneously administered in three cycles, each with three vaccinations every 3 weeks, with 6 to 14 weeks interval between cycles. Blood samples were collected at baseline, 1-week after the third, sixth and ninth vaccination, and 6 months after the last vaccination. Circulating T-cells were monitored by tetramer staining directly ex vivo, and by combinatorial tetramer and cytokine staining on in vitro stimulated cells. RESULTS: Side effects were mild to moderate, comparable to vaccines with Montanide alone. Specific CD8 T-cell responses to at least one peptide formulated in the vaccine preparation were found in 13 of 16 patients. However, two of the four short peptides of the vaccine formulation did not elicit CD8 T-cell responses. Specific CD4 T-cell responses were found in all 16 patients. CONCLUSIONS: We conclude that vaccination with IMP321 is a promising and safe strategy for inducing sustained immune responses, encouraging further development for cancer vaccines as components of combination therapies. Clin Cancer Res; 22(6); 1330-40. ©2015 AACR