Rashba split surface states in BiTeBr

Within density functional theory, we study bulk band structure and surface states of BiTeBr. We consider both ordered and disordered phases which differ in atomic order in the Te-Br sublattice. On the basis of relativistic ab-initio calculations, we show that the ordered BiTeBr is energetically preferable as compared with the disordered one. We demonstrate that both Te- and Br-terminated surfaces of the ordered BiTeBr hold surface states with a giant spin-orbit splitting. The Te-terminated surface-state spin splitting has the Rashba-type behavior with the coupling parameter \alpha_R ~ 2 eV\AA.Comment: 8 pages, 7 figure

The photon absorption edge in superconductors and gapped 1D systems

Opening of a gap in the low-energy excitations spectrum affects the power-law singularity in the photon absorption spectrum $A(\Omega)$. In the normal state, the singularity, $A(\Omega)\propto [D/(\Omega-\Omega_{\rm th})]^\alpha$, is characterized by an interaction-dependent exponent $\alpha$. On the contrary, in the supeconducting state the divergence, $A(\Omega)\propto (D/\Delta)^\alpha(\Omega-\tilde{\Omega}_{\rm th})^{-1/2}$, is interaction-independent, while threshold is shifted, $\tilde{\Omega}_{\rm th}=\Omega_{\rm th}+\Delta$; the ``normal-metal'' form of $A(\Omega)$ resumes at $(\Omega-\tilde{\Omega}_{\rm th})\gtrsim \Delta\exp(1/\alpha)$. If the core hole is magnetic, it creates in-gap states; these states transform drastically the absorption edge. In addition, processes of scattering off the magnetic core hole involving spin-flip give rise to inelastic absorption with one or several {\it real} excited pairs in the final state, yielding a structure of peaks in $A(\Omega)$ at multiples of $2\Delta$ above the threshold frequency. The above conclusions apply to a broad class of systems, e.g., Mott insulators, where a gap opens at the Fermi level due to the interactions.Comment: 6 pages, 5 figures; published versio

The redox transformations and nucleophilic replacements as possible metabolic reactions of the drug “Triazaverin”. The chemical modeling of the metabolic processes

As a model of metabolic transformations of antiviral drug “Triazaverin” and its analogues‑2-alkylthio‑6-nitro‑1,2,4-triazolo[5,1-c][1,2,4]triazine‑7-ones 1a-d examined the oxidation of alkylthio groups to the corresponding sulfoxides 2a-d and sulfones 3a-d, as well as the process of nucleophilic substitution sulfonyloxy group of cysteine and cysteamine with the formation of compounds 5 and 6

Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides

We report on many-body corrections to one-electron energy spectra of bulk bismuth tellurohalides---materials that exhibit a giant Rashba-type spin splitting of the band-gap edge states. We show that the corrections obtained in the one-shot $GW$ approximation noticeably modify the spin-orbit-induced spin splitting evaluated within density functional theory. We demonstrate that taking into account many-body effects is crucial to interpret the available experimental data.Comment: 6 pages, 1 figur

Pressure effects on crystal and electronic structure of bismuth tellurohalides

We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the surface states exhibit a Bychkov-Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal--TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect. We have also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. In BiTeCl under pressure, the topological phase does not appear up to 18 GPa due to a relatively large band gap width in this compound

Iron based superconductors: magnetism, superconductivity and electronic structure

Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of electron-electron interaction, including the superconducting pairing. The newly discovered iron based superconductors (FeSC) promise interesting physics that stems, on one hand, from a coexistence of superconductivity and magnetism and, on the other hand, from complex multi-band electronic structure. In this review I want to give a simple introduction to the FeSC physics, and to advocate an opinion that all the complexity of FeSC properties is encapsulated in their electronic structure. For many compounds, this structure was determined in numerous ARPES experiments and agrees reasonably well with the results of band structure calculations. Nevertheless, the existing small differences may help to understand the mechanisms of the magnetic ordering and superconducting pairing in FeSC.Comment: Invited Revie

Diazatriphenylenes and their thiophene analogues: Synthesis and applications

This review highlights the recent advances in the field of the synthesis of diazatriphenylenes and their structural analogues, such as phenanthrenes, fused with the thiophene ring, and naphthalenes, condensed with two thiophene rings. Also applications of these compounds are considered. © ARKAT USA, Inc.The research was financially supported by the Russian Science Foundation (Project No. 16-13-10435) and the Russian Foundation for Basic Research (research project №. 17-03-00011-А)

Nonequilibrium transport via spin-induced sub-gap states in superconductor/quantum dot/normal metal cotunnel junctions

We study low-temperature transport through a Coulomb blockaded quantum dot (QD) contacted by a normal (N), and a superconducting (S) electrode. Within an effective cotunneling model the conduction electron self energy is calculated to leading order in the cotunneling amplitudes and subsequently resummed to obtain the nonequilibrium T-matrix, from which we obtain the nonlinear cotunneling conductance. For even occupied dots the system can be conceived as an effective S/N-cotunnel junction with subgap transport mediated by Andreev reflections. The net spin of an odd occupied dot, however, leads to the formation of sub-gap resonances inside the superconducting gap which gives rise to a characteristic peak-dip structure in the differential conductance, as observed in recent experiments.Comment: 13 pages, 13 figures (new version contains reformulations and corrections of typos etc

Tests of Scintillator Tiles for the Technological Prototype of Highly Granular Hadron Calorimeter

A new technological prototype of the highly granular hadron calorimeter for future collider experiments is being developed by the CALICE collaboration. The proposed baseline design of active elements considers scintillator tiles with a silicon photomultiplier readout. The light yield and uniformity of response of two tiles with dimple geometry from different producers were measured. The technology proposed for the ILD detector was used: each tile was individually wrapped in the reflecting foil and the SiPm was coupled directly to the dimple side of the scintillator tile. The measured response to minimum ionizing particle is almost twice better for BICRON408 scintillator than for polystyrene-based scintillator, while the estimated uniformity of response is better for the polystyrene-based scintillator tile produced by injection molding