Investigation of In-Gap States in SmB6

We have investigated the low temperature properties of the narrow-gap semiconductor SmB₆ by means of electrical resistivity and specific heat measurements. Results imply that the residual resistivity below about 3 K is non-activated and the corresponding state, which is formed within the in-gap states, has a metallic-like nature. Heat capacity measurements confirmed the metallic-like properties of the in-gap states and revealed, moreover, an enhancement of the specific heat below 2 K which is more expressive for the sample with a lower amount of impurities. The observed behaviour can be attributed to the formation of a coherent state within the in-gap states of this compound.     

Temperature and concentration dependences of the electronic etructure of copper oxides in the generalized tight binding method

The electronic structure of p-type doped HTSC cuprates is calculated by explicitly taking into account strong electron correlations. The smooth evolution of the electronic structure from undoped antiferro-magnetic to optimally and heavily doped paramagnetic compositions is traced. For a low doping level, in-gap impurity-type states are obtained, at which the Fermi level is pinned in the low-doping region. These states are separated by a pseudogap from the valence band. The Fermi surfaces calculated for the paramagnetic phase for various concentrations of holes are in good agreement with the results of ARPES experiments and indicate a gradual change in the Fermi surface from the hole type to the electron type.     

Edge solitons of topological insulators and fractionalized quasiparticles in two dimensions

An important characteristic of topological band insulators is the necessary presence of in-gap edge states on the sample boundary. We utilize this fact to show that when the boundary is reconnected with a twist, there are always zero-energy defect states. This provides a natural connection among novel defects in the two-dimensional p{x}+ip{y} superconductor, the Kitaev model, the fractional quantum Hall effect, and the one-dimensional domain wall of polyacetylene.     

Temperature evolution of spin-polaron in-gap states in undoped antiferromagnetic cuprates

The temperature evolution of in-gap states created by the spin polaron effect and located within the gap with charge transfer between the valence and conduction bands is studied for the case of strong electron correlations using the t-t′-t″-J model of antiferromagnetic undoped cuprates. The effect of temperature is taken into account by temperature renormalization of the magnon concentration, which is calculated using the Heisenberg model with inclusion of weak interlayer exchange and weak in-plane spin anisotropy, and by introducing a Lorentzian with a temperature-dependent half-width in the form corresponding to the marginal Fermi liquid model. With increasing temperature, the spectral weight of the in-gap state, which is proportional to the magnon concentration, grows leading to an increased intensity of the corresponding peak of the spectral function in all points of the Brillouin zone. At points (π/2, π/2) and (π, 0), the main peak is approached by the satellite peak related to the in-gap band and, at points (0, 0) and (π, π), the peaks move away from each other.     

Visualizing the in-Gap States in Domain Boundaries of Ultra-Thin Topological Insulator Films

Ultra-thin topological insulators provide a platform for realizing many exotic phenomena such as the quantum spin Hall effect, and quantum anomalous Hall effect. These effects or states are characterized by quantized transport behavior of edge states. Experimentally, although these states have been realized in various systems,the temperature for the edge states to be the dominating channel in transport is extremely low, contrary to the fact that the bulk gap is usually in the order of a few tens of milli-electron volts. There must be other in-gap conduction channels that do not freeze out until a much lower temperature. Here we grow ultra-thin topological insulator Bi_2Te_3 and Sb_2Te_3 films by molecular beam epitaxy and investigate the structures of domain boundaries in these films. By scanning tunneling microscopy and spectroscopy we find that the domain boundaries with large rotation angles have pronounced in-gap bound states, through which one-dimensional conduction channels are suggested to form, as visualized by spatially resolved spectroscopy. Our work indicates the critical role played by domain boundaries in degrading the transport properties.     

Bound states induced by a ferromagnetic delta-layer inserted into a three-dimensional topological insulator

We report on theoretical study of the bound electron states induced by a ferromagnetic delta-layer embedded into a narrow-band-gap semiconductor of the Bi₂Se₃-type which is a three-dimensional topological insulator with large spin-orbit coupling. We make use of an effective Hamiltonian taking into account the inverted band structure of the semiconductor host at the ?? point and describe the properties of the in-gap bound states: energy spectrum, characteristic length and spin polarization. We highlight a role of these states for a magnetic proximity effect in digital magnetic heterostructures based on the Bi₂Se₃-type semiconductors.     

Impurity effect as a probe for the pairing symmetry of graphene-based superconductors

We study theoretically the single impurity effect on graphene-based superconductors. Four different pairing symmetries are discussed. Sharp in-gap resonant peaks are found near the impurity site for the d+id pairing symmetry and the p+ip pairing symmetry when the chemical potential is large. As the chemical potential decreases, the in-gap states are robust for the d + id pairing symmetry while they disappear for the p + ip pairing symmetry. Such in-gap peaks are absent for the fully gapped extended s-wave pairing symmetry and the nodal f-wave pairing symmetry. The existence of the ingap resonant peaks can be explained well based on the sign-reversal of the superconducting gap along different Fermi pockets and by analyzing the denominator of the T-matrix. All of the features may be checked by the experiments, providing a useful probe for the pairing symmetry of graphene-based superconductors.     

Giant red shift of the absorption spectra due to nonstoichiometry in GdCoO<Subscript>3–δ</Subscript>

The GdCoO_3–δ perovskite is a semiconductor with the energy gap E _g ≈ 0.5 eV from electrical transport measurements. It reveals unusual optical absorption spectra without transparency window expected for semiconductors. Instead we have measured the narrow transmittance peak at the photon energy ε₀ = 0.087 eV. To reconcile the transport and optical data we have studied the effect of oxygen vacancies on the electronic structure of the GdCoO_3–δ. We have found that oxygen vacancies result in the in-gap states inside the charge-transfer energy gap of the GdCoO₃. It is a multielectron effect due to strong electron correlations forming the electronic structure of the GdCoO_3–δ. These in-gap states decrease the transparency window and result in a narrow absorption minimum. The predicted temperature dependence of the absorption spectra has been confirmed by our measurements.     

Model of vortex states in hole-doped iron-pnictide superconductors

Based on a phenomenological model with competing spin-density-wave (SDW) and extended s-wave superconductivity, the vortex states in Ba(1-x)K(x)Fe2As2 are investigated by solving Bogoliubov-de Gennes equations. Our result for the optimally doped compound without induced SDW is in qualitative agreement with recent scanning tunneling microscopy experiment. We also propose that the main effect of the SDW on the vortex states is to reduce the intensity of the in-gap peak in the local density of states and transfer the spectral weight to form additional peaks outside the gap.     

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (0 0 1) surface

The structural and electronic properties of fully-relaxed PbTiO₃ (0 0 1) oxygen-vacancy surface with PbO and TiO₂ terminations are investigated by first-principles calculations. In contrast to the perfect surface, the smaller surface rumples and interlayer distances have been found. The largest relaxation occurs on the second layer atoms not on the surface layer ones, and some in-gap Ti 3d states at about −1.1 eV below the Fermi-level are observed in the TiO₂-terminated surface caused by oxygen-vacancies. For the PbO-terminated surface, some in-gap Ti 3d states and Pb 6p states also move into the bulk midgap region to become partially occupied, and two different chemical states of the Pb 6s states were found. One is attributed to the bulk perovskite Pb atoms and another one is caused by the relaxation of surface Pb atoms. These theoretical results would give a good reference for the future experimental studies.     

Power-law conductivity inside the Mott gap: application to kappa-(BEDT-TTF)2Cu2(CN){3}

The charge dynamics of spin-liquid states described by U(1) gauge theory coupling to fermionic spinons is discussed in this paper. We find that the gapless spinons give rise to a power-law optical conductivity inside the charge gap. The theory is applied to explain the unusual optical conductivity observed recently in the organic compound kappa-(BEDT-TTF)2Cu2(CN){3}. We also propose an optical experiment to search for the in-gap excitations in the kagome spin-liquid insulator.     

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 × 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 × 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U. The concentration dependence of the Fermi surface strongly depends on hopping to second (t′) and third (t″) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.     

Transport features of topological corner states in honeycomb lattice with multihollow structure

Higher-order topological phase in 2-dimensional (2D) systems is characterized by in-gap corner states, which are hard to detect and utilize. We numerically investigate transport properties of topological corner states in 2D honeycomb lattice, where the second-order topological phase is induced by an in-plane Zeeman field in the conventional Kane–Mele model. Through engineering multihollow structures with appropriate boundaries in honeycomb lattice, multiple corner states emerge, which greatly increases the probability to observe them. A typical two-probe setup is built to study the transport features of a diamond-shaped system with multihollow structures. Numerical results reveal the existence of global resonant states in bulk insulator, which corresponds to the resonant tunneling of multiple corner states and occupies the entire scattering region. Furthermore, based on the well separated energy levels of multiple corner states, a single-electron source is constructed.     

Tuning the magnetic and transport properties of boron-nitride nanotubes via oxygen-doping

Using density functional theory we show that both magnetic and transport properties become chirality-dependent once a nitrogen atom is substituted by an oxygen atom in boron-nitride nanotubes (BNNTs). As chirality increases, the dispersion width of the doping induced impurity state decreases continuously, and this yields progressively larger exchange field and stronger spin polarization. Stronger chirality favors a larger magnetic moment and band insulator while weaker chirality favors a non-magnetic metallic state. In the case of oxygen substitution for a boron atom, the deep in-gap states always yield fully spin-polarized flat-bands and saturated magnetic moment of $1{\mu }_B$ per oxygen atom.     

Intermediate coupling model of cuprates: Adding fluctuations to a weak coupling model of pseudogap and superconductivity competition

We demonstrate that many features ascribed to strong correlation effects in various spectroscopies of the cuprates are captured by a calculation of the self-energy incorporating effects of spin and charge fluctuations. The self-energy is calculated over the full doping range from half-filling to the overdoped system. In the normal state, the spectral function reveals four subbands: two widely split incoherent bands representing the remnant of the two Hubbard bands, and two additional coherent, spin- and charge-dressed in-gap bands split by a spin-density wave, which collapses in the overdoped regime. The resulting coherent subbands closely resemble our earlier mean-field results. Here we present an overview of the combined results of our mean-field calculations and the newer extensions into the intermediate coupling regime.     

Photoemission study of the modification of the electronic structure of transition-metal overlayers on TiO2 surfaces: I. Fe on TiO2(1 1 0)

The electronic states of the Fe overlayers on TiO₂(1 1 0) surfaces have been investigated using normal-emission and resonant photoelectron spectroscopy with synchrotron radiation. It was found that Fe grows in a Stranski-Krastanov mode. At low coverages, Fe deposition on TiO₂(1 1 0) is supposed to create surface Ti³⁺(3d¹) ions leading to the same in-gap emission as that is produced by surface oxygen vacancies of TiO₂. At high coverages, Fe-induced in-gap emission is evolved into a bulk Fe spectrum. However, at the beginning, a Fermi edge is not observed, indicating that the small Fe clusters of non-metallic nature are formed. A sharp Fermi edge is formed at higher coverages, indicating that the cluster becomes metallic as the size increases.     

Photoemission study of the modification of the electronic structure of transition-metal overlayers on TiO2 surfaces II. Cr on TiO2(0 0 1)

The electronic states of the Cr overlayers on TiO₂(0 0 1) surfaces have been investigated using angle-resolved and resonant photoemission spectroscopy with synchrotron radiation. At lower coverages, Cr deposition on TiO₂(0 0 1) creates two well separated in-gap emissions due to the formation of surface Ti³⁺ (3d¹) ions and Cr³⁺ (3d³) ions. At higher coverages, the in-gap emission is developed into the 2-peak-structure emission of Cr 3d character. The corresponding state is considered to be of metallic nature from the viewpoint of the high ability of oxygen adsorption, but has no Fermi edge, indicating a possibility of forming small Cr clusters on TiO₂(0 0 1) at this stage.     

Coherent and Incoherent Excitations of Electron-Doped SrTiO3

Resonant photoemission at the Ti 2p and O 1s edges on a Nb-doped SrTiO(3) thin film revealed that the coherent state (CS) at the Fermi level (E(F)) had a mainly Ti 3d character whereas the incoherent in-gap state (IGS) positioned approximately 1.5 eV below E(F) had a mixed character of Ti 3d and O 2p states. This indicates that the IGS is formed by a spectral-weight transfer from the CS and subsequent spectral-weight redistribution through d-p hybridization. We discuss the evolution of the excitation spectrum with 3d band filling and rationalize the IGS through a mechanism similar to that proposed by Haldane and Anderson.     

Peculiarities of the electronic structure and optical spectra of Mott insulator nanoparticles

Changes in the electronic structure of Mott insulators upon transition from bulk crystals to nanoparticles have been considered. It is shown that an increase in the concentration of surface defects (in particular, oxygen vacancies for particles of transition metal oxides) leads to the formation of in-gap states of the spinpolaron origin inside the gap. As a result, the optical absorption spectrum of a nanoparticle undergoes a red shift with respect to a crystal.     

Efficient method for launching in-gap solitons in fiber Bragg gratings using a two-segment apodization profile

We theoretically demonstrate what is a new method for efficient launching of in-gap solitons in fiber Bragg gratings. The method is based on generating a soliton outside the grating bandgap. Then, the soliton is adiabatically coupled into the bandgap by using its particlelike behavior. We compare our method to a previously published launching scheme that is based on generating the soliton directly within the grating bandgap. When using low-intensity incident pulses, the transmission efficiency of our method is three times higher than that of the previously published scheme.