Related papers: First principle and tight-binding study of straine…
Superconducting heterostructures with spin-active materials have emerged as promising platforms for engineering topological superconductors featuring Majorana bound states at surfaces, edges and vortices. Here we present a method for…
We study the effect of varying the boundary condition on the spectral function of a finite 1D Hubbard chain, which we compute using direct (Lanczos) diagonalization of the Hamiltonian. By direct comparison with the two-body response…
The transverse spin fluctuations are introduced to the density functional theory for superconductors (SCDFT). Paramagnons are treated within the random phase approximation and assumed to be the same for the normal and superconducting state.…
We investigate the electronic properties of $N$-layer black phosphorus by means of an analytical method based on a recently proposed tight-binding Hamiltonian involving $14$ hopping parameters. The method provides simple and accurate…
We have studied the electronic structure and charge-carrier dynamics of individual single-wall carbon nanotubes (SWNTs) and nanotube ropes using optical and electron-spectroscopic techniques. The electronic structure of semiconducting SWNTs…
We develop an effective tight-binding Hamiltonian for spin-orbit (SO) interaction in bent carbon nanotubes (CNT) for the electrons forming the $\pi$ bonds between the nearest neighbor atoms. We account for the bend of the CNT and the…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
We consider surface states in semiconductors with inverted-band structures, such as $\alpha$-Sn and HgTe. The main interest is the interplay of the effect of a strain of an arbitrary sign and that of the sample finite size. We consider, in…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
We investigate the electron properties of the monolayer and bilayer silicene which is the honeycomb lattice consist of silicon atoms, including the optical conductivity and charged impurity scattering, due to the quasipatricle Dirac-like…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
$\mathsf{Mn_{3}Sn}$ has recently attracted considerable attention as a magnetic Weyl semimetal exhibiting concomitant transport anomalies at room temperature. The topology of the electronic bands, their relation to the magnetic ground state…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…
Strain presents a straightforward tool to tune electronic properties of atomically thin nanomaterials that are highly sensitive to lattice deformations. While the influence of strain on the electronic band structure has been intensively…
On the basis of $t$-matrix approximation, we study the superconductivity in the tight-binding model with d-wave attraction. The low-lying collective modes are considered as the predominant long-range fluctuations in the system. The Green's…
Biaxial strain dependence of electronic structures and thermoelectric properties of monolayer $\mathrm{MoS_2}$, including compressive and tensile strain, are investigated by using local-density approximation (LDA) plus spin-orbit coupling…
Two-dimensional polyaniline monolayer (C3N) has been recently synthesized as an indirect semiconductor with high electron mobility. In this research, with combination of density functional theory and Green function formalism, we investigate…
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic…
Recently, the observation of superconductivity (SC) with $T_c$ $\approx$ 3.6 K in the pressurized 1313 La$_3$Ni$_2$O$_7$ has attracted considerable interest. Here, we systematically investigate the electronic properties and superconducting…