Related papers: First principle and tight-binding study of straine…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
Based on first-principles density functional calculations, we show that SnS and SnSe layers can form mechanically rigid heterostructures with the constituent puckered or buckled monolayers. Due to the strong interlayer coupling, the…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…
Due to fundamental interest and potential applications in quantum computation, tremendous efforts have been invested to study topological superconductivity. However, bulk topological superconductivity seems to be difficult to realize and…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…
Despite many theoretical schemes, the direct experimental observation of supramolecular control on band gap opening in single-walled carbon nanotubes (SWNT) is still lacking. We report experimental and theoretical demonstration of metal to…
A model study for the coexistence of the spin density wave and superconductivity is presented. With reference to the recent angle resolved photo emmission experimental data in high T_c cuprates, presence of the nested pieces of bands is…
Correlations derived through single-particle approximations of the many-body problem frequently result in erroneously inflated or diminished physical properties. In the context of transition metals, the impact of correlations can be…
The discovery of superconductivity at 203K in SH$_3$ is an important step toward higher values of $T_c$. Predictions based on state-of-the-art DFT for the electronic structure, including one preceding experimental confirmation, showed the…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
Understanding the emergence of unconventional superconductivity, where the order parameter deviates from simple isotropic s-wave pairing, is a central puzzle in condensed matter physics. Transition-metal dichalcogenides (TMDCs), though…
The strain energies in straight and bent single-walled carbon nanotubes (SWNTs) are calculated by taking account of the total energy of all the occupied band electrons. The obtained results are in good agreement with previous theoretical…
The recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density…
$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…
Full or empty narrow bands near the Fermi level are known to enhance superconductivity by promoting scattering processes and spin fluctuations. Here, we demonstrate that doublon-holon fluctuations in systems with half-filled narrow bands…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…