Dihedral-Angle Dependence of Intermolecular Transfer Integrals in BEDT-BDT-Based Radical-Cation Salts with θ-Type Molecular Arrangements

We report the structural and physical properties of a new organic Mott insulator (BEDT-BDT)AsF6 (BEDT-BDT: benzo[1,2-g:4,5-g′]bis(thieno[2,3-b][1,4dithiin). This AsF6 salt has the same structure as the PF6 salt. Although the anions are disordered, the donor molecules form a θ-type arrangement. The temperature dependence of the resistivity exhibits semiconducting behavior. The static magnetic susceptibility follows Curie–Weiss law over a wide temperature range; however, below 25 K, the magnetic susceptibility is in agreement with a one-dimensional chain model with the exchange coupling J = 7.4 K. No structural phase transition was observed down to 93 K. At 270 K, the Fermi surface calculated by the tight-binding approximation is a two-dimensional cylinder; however, it is significantly distorted at 93 K. This is because the dihedral angles between the BEDT-BDT molecules become larger due to lattice shrinkage at low temperatures, which results in a smaller transfer integral (t1) along the stack direction. This slight change in the dihedral angle gives rise to a significant change in the electronic structure of the AsF6 salt. Radical-cation salts using BEDT-BDT, in which the highest occupied molecular orbital does not have a dominant sign throughout the molecule, are sensitive to slight differences in the overlap between the molecules, and their electronic structures are more variable than those of conventional θ-type conductors.

Analytic view on N body interaction in electrostatic quantum gates and decoherence effects in tight-binding model

Analytical solutions describing quantum swap and Hadamard gate are given with the use of tight-binding approximation. Decoherence effects are described analytically for 2 interacting electrons confined by local potentials with use of tight-binding simplistic model and in Schroedinger formalism with omission of spin degree of freedom. The obtained results can be generalized for the case of [Formula: see text] electrostatically interacting quantum bodies confined by local potentials ([Formula: see text]-qubit) system representing any electrostatic quantum gate with [Formula: see text] inputs/outputs. The mathematical structure of system evolution with time is specified.

Edge-state influence on high-order harmonic generation in topological nanoribbons

The high-order harmonic generation in finite topological nanoribbons is investigated using a tight-binding approximation. The narrow, two-dimensional ribbons consist of hexagonal structures. A topological phase transition is defined by a sudden change of the topological invariant. In the bulk, this kind of phase transition might occur if an existing band gap closes and reopens again. Through the bulk-boundary correspondence, this is related to the emergence of topologically protected edge states in the respective finite systems. For the finite ribbons studied in this work, the variation of the tight-binding parameters leads to the emergence of two edge states after the closing of the band gap. The energies of those edge states as functions of the tight-binding parameters display crossings and avoided crossings, which influence the high-harmonic spectra. Graphic Abstract

Tight–Binding Analysis of Electronic Structure of Germanene Sheet and Nanoribbons Including Stone-Wales Defect

In this paper, we investigate the electronic characteristics of germanene using the tight binding approximation. Germanene as the germanium-based analogue of graphene has attracted much research interest in recent years. Our analysis is focused on the pristine sheet of germanene as well as defective monolayer. The Stone-Wales defect, which is one of the most common topological defects in such structures, is considered in this work. Not only the infinite sheet of germanene but also the germanene nanoribbons in different orientations are analyzed. The obtained results show that applying the Stone–Wales defect into the germanene monolayer changes the energy band structure; the E-k curves around the Dirac point are no longer linear, a band gap is opened, and the Fermi velocity is reduced to half of that of defect-free germanene. In the case of nanoribbon structures, the armchair germanene nanoribbons with nanoribbon widths of 3p and 3p+1 reveal the semiconductor behaviour. However, armchair germanene nanoribbon with width of 3p+2 is semi-metal. After applying the Stone–Wales defect, the band gap of armchair germanene nanoribbons with widths of 3p and 3p+1 is reduced and it is increased for the width of 3p+2. Furthermore, there is no band gap in the energy band structure of zigzag germanene nanoribbon and the metallic behaviour is obvious.

Isoelectronic perturbations to f-d-electron hybridization and the enhancement of hidden order in URu2Si2

Electrical resistivity measurements were performed on single crystals of URu2–xOsxSi2 up to x = 0.28 under hydrostatic pressure up to P = 2 GPa. As the Os concentration, x, is increased, 1) the lattice expands, creating an effective negative chemical pressure Pch(x); 2) the hidden-order (HO) phase is enhanced and the system is driven toward a large-moment antiferromagnetic (LMAFM) phase; and 3) less external pressure Pc is required to induce the HO→LMAFM phase transition. We compare the behavior of the T(x, P) phase boundary reported here for the URu2-xOsxSi2 system with previous reports of enhanced HO in URu2Si2 upon tuning with P or similarly in URu2–xFexSi2 upon tuning with positive Pch(x). It is noteworthy that pressure, Fe substitution, and Os substitution are the only known perturbations that enhance the HO phase and induce the first-order transition to the LMAFM phase in URu2Si2. We present a scenario in which the application of pressure or the isoelectronic substitution of Fe and Os ions for Ru results in an increase in the hybridization of the U-5f-electron and transition metal d-electron states which leads to electronic instability in the paramagnetic phase and the concurrent formation of HO (and LMAFM) in URu2Si2. Calculations in the tight-binding approximation are included to determine the strength of hybridization between the U-5f-electron states and the d-electron states of Ru and its isoelectronic Fe and Os substituents in URu2Si2.

Kramers Degeneracy and Spin Inversion in a Lateral Quantum Dot

We show that the axial symmetry of the Bychkov–Rashba interaction can be exploited to produce electron spin-flip in a circular quantum dot, without lifting the time reversal symmetry. In order to elucidate this effect, we consider ballistic electron transmission through a two-dimensional circular billiard coupled to two one-dimensional electrodes. Using the tight-binding approximation, we derive the scattering matrix and the effective Hamiltonian for the considered system. Within this approach, we found the conditions for the optimal realization of this effect in the transport properties of the quantum dot. Numerical analysis of the system, extended to the case of two-dimensional electrodes, confirms our findings. The relatively strong quantization of the quantum dot can make this effect robust against the temperature effects.

Surface-state energies and wave functions in layered organic conductors

We have calculated and analyzed the surface-state energies and wave functions in quasi-two dimensional (Q2D) organic conductors in a magnetic field parallel to the surface. Two different forms for the electron energy spectrum are used in order to obtain more information on the elementary properties of surface states in these conductors. In addition, two mathematical approaches are implemented that include the eigenvalue and eigenstate problem as well as the quantization rule. We find significant differences in calculations of the surface-state energies arising from the specific form of the energy dispersion law. This is correlated with the different conditions needed to calculate the surface-state energies, magnetic field resonant values and the surface wave functions. The calculations reveal that the value of the coordinate of the electron orbit must be different for each state in order to numerically calculate the surface energies for one energy dispersion law, but it has the same value for each state for the other energy dispersion law. This allows to determine more accurately the geometric characteristics of the electron skipping trajectories in Q2D organic conductors. The possible reasons for differences associated with implementation of two distinct energy spectra are discussed. By comparing and analyzing the results we find that, when the energy dispersion law obtained within the tight-binding approximation is used the results are more relevant and reflect the Q2D nature of the organic conductors. This might be very important for studying the unique properties of these conductors and their wider application in organic electronics.

Parity-time phase transition in photonic crystals with $$C_{6v}$$ symmetry

We investigate the parity-time (PT) phase transition in photonic crystals with $$C_{6v}$$ C 6 v symmetry, with balanced gain and loss on dielectric rods in the triangular lattice. A two-level non-Hermitian model that incorporates the gain and loss in the tight-binding approximation was employed to describe the dispersion of the PT symmetric system. In the unbroken PT phase, the double Dirac cone feature associated with the $$C_{6v}$$ C 6 v symmetry is preserved, with a frequency shift of second order due to the presence of gain and loss. The helical edge states with real eigenfrequencies can exist in the common band gap for two topologically distinct lattices. In the broken PT phase, the non-Hermitian perturbation deforms the dispersion by merging the frequency bands into complex conjugate pairs and forming the exceptional contours that feature the PT phase transition. In this situation, the band gap closes and the edge states are mixed with the bulk states.