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

Electron–phonon coupling and superconductivity in a 2D Tl–Pb compound on Si(111)

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 Tc 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

Ab initio lattice dynamics and electron-phonon coupling of Bi(111)

We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit coupling are consistently taken into account. As calculations are carried out in a periodic slab geometry, special attention is given to the convergence with respect to the slab thickness. Although the electronic structure of Bi(111) thin films varies significantly with thickness, we found that the lattice dynamics of Bi(111) is quite robust and appears converged already for slabs as thin as 6 bilayers. Changes of interatomic couplings are confined mostly to the first two bilayers, resulting in super-bulk modes with frequencies higher than the optic bulk spectrum, and in an enhanced density of states at lower frequencies for atoms in the first bilayer. Electronic states of the surface band related to the outer part of the hole Fermi surfaces exhibit a moderate electron-phonon coupling of about 0.45, which is larger than the coupling constant of bulk Bi. States at the inner part of the hole surface as well as those forming the electron pocket close to the zone center show much increased couplings due to transitions into bulk projected states near Gamma_bar. For these cases, the state dependent Eliashberg functions exhibit pronounced peaks at low energy and strongly deviate in shape from a Debye-like spectrum, indicating that an extraction of the coupling strength from measured electronic self-energies based on this simple model is likely to fail.Comment: 30 pages, 11 figure

Pressure effects on crystal and electronic structure of bismuth tellurohalides

Westudy 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.Wehave 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

Pressure-induced topological phases of KNa2Bi

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)

大学の組織と就職指導活動 : 教員と職員の意見調査を中心に

日本教育社会学会第46回大会, 1994年10月(椙山女学園大学), Ⅱ-4部会 大学と就

Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures

State-of-the-art theoretical studies anticipate a 2D Dirac system in the "heavy'' analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herewith we regard a 2D sheet, which structurally and electronically resembles Xenes, in a 3D periodic, rhombohedral structure of layered AXTe (A = Ga, In; X = Ge, Sn) bulk materials. This structural family is predicted to host a 3D strong topological insulator with Z(2) = 1;(111) as a result of functionalization of the Xene derivative by covalent interactions. The parent structure GaGeTe is a long-known bulk semiconductor; the "heavy'', isostructural analogues InSnTe and GaSnTe are predicted to be dynamically stable. Spin-orbit interaction in InSnTe opens a small topological band gap with inverted gap edges that are mainly composed of the In-5s and Te-5p states. Our simulations classify GaSnTe as a semimetal with topological properties, whereas the verdict for GaGeTe is not conclusive and urges further experimental verification. The AXTe family structures can be regarded as stacks of 2D layered cut-outs from a zincblende-type lattice and are composed of elements that are broadly used in modern semiconductor devices; hence they represent an accessible, attractive alternative for applications in spintronics. The layered nature of AXTe should facilitate the exfoliation of their hextuple layers and manufacture of heterostructures

Control of bulk superconductivity via surface-bound electric fields in ion-gated niobium nitride thin films

Ionic gating is a very popular tool to investigate and control the electric transport and electronic ground state in a wide variety of different materials. This is due to its capability to induce large modulations of the surface charge density by means of the electric-double-layer field-effect transistor (EDL-FET) architecture, often reaching values comparable to those occurring in metallic systems. Despite finding large success in tuning the phase diagram of low-carrier density systems, including cuprates and iron-based superconductors, its applicability to conventional metallic superconductors has received significantly less attention. In my talk, I will present the work which has been carried out in my research group over several years to investigate how ionic gating can tune the properties of metallic superconductor, using niobium nitride (NbN) as an emblematic case. By fabricating EDL-FETs on NbN thin films with thickness ranging between 10 and 40 nm, we observed that small positive and negative shifts in the critical temperature Tc could be induced by changing the gate-voltage polarity, and that the magnitude of these shifts increased upon decreasing the film thickness. These findings indicated that, despite the gate-induced electric field being confined in a thin layer at the surface by electrostatic screening, the perturbation to the superconducting state extends in a region much larger than a single unit cell. Indeed, the dependence of Tc on the gate voltage and thickness could be reconciled with the Eliashberg theory of superconductivity only if this thin surface layer is coupled to the underlying, unperturbed bulk via proximity effect. We also determined that the thickness of this surface layer (i.e. the screening length of the electric field) strongly increases for large gate electric fields, reaching values of the order of 3 nm at the highest doping. Ab-initio DFT calculations reproduced these results and linked this anomalous increase of the screening length to a distortion of the pristine charge density in the material upon the application of sufficiently large electric fields. This proximity-effect-induced transformation of the quasi-2D perturbation to the electron density into a 3D bulk modification of the superconducting properties seems to be a general behavior in gated superconductors that could hinder the possibility to obtain large Tc shifts in films thicker than the screening length. Consequently, we are currently focusing on exploring the tunability of ultrathin (< 5nm-thick) NbN films in order to maximize the gate-induced Tc shift, where we developed a novel technique of self-encapsulation in ultrathin niobium oxide to ensure the full reversibility of the gate modulation in these extremely sensitive devices