Related papers: Tight-Binding Study of Boron Structures
In twisted layered materials (t-LMs), an inter-layer rotation can break inversion symmetry and create an interfacial array of staggered out-of-plane polarization due to AB/BA stacking registries. This symmetry breaking can also trigger the…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…
The structure and the weak interaction mediated rates of the heavy waiting point (WP) nuclei $^{80}$Zr, $^{84}$Mo, $^{88}$Ru, $^{92}$Pd and $^{96}$Cd along $N = Z$ line were studied within the interacting boson model-1 (\mbox{IBM-1}) and…
Plasmon resonance in nanopatterned single layer graphene nanoribbon (SL-GNR), double layer graphene nanoribbon (DL-GNR) and triple layer graphene nanoribbon (TL-GNR) structures is studied both experimentally and by numerical simulations. We…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
On 2018-01-17 two electron crystallography structures (with PDB entries 6AXZ, 6BTK) on a prion protofibril of bank vole PrP(168-176) (a segment in the PrP $\beta$2-$\alpha$2 loop) were released into the PDB Bank. The paper published by [Nat…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
In this paper, we investigate the electronic band structure, lattice dynamics and electron-phonon interaction in $\delta$-NbN, $\varepsilon$-NbN and WC-NbN by performing systematic ab initio calculations based on DFT-GGA. The calculated…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
Faster likelihood evaluation enhances the efficiency of gravitational wave signal analysis. We present Mode-by-mode Relative Binning (MRB), a new method designed for obtaining fast and accurate likelihoods for advanced waveform models that…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Spin-polarized first-principles calculations have been performed on zigzag Boron-Nitride Nanoribbons (z-BNNRs) with lines of alternating fused pentagon (P) and heptagon (H) rings (Pentagon-Heptagon-line-defect) at single edge as well as at…
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…