Related papers: A DFT study of structural, dynamical properties an…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
An electrical impedance spectroscopy-based nondestructive testing (NDT) method is proposed to image both cracks and reinforcing bars in concrete structures. The method utilizes the frequency-dependent behavior of thin insulating cracks:…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
{\gamma}-graphdiyne is a 2D carbon structure beyond graphene: it is formed by sp and sp2 carbon atoms organized as hexagonal rings connected by linear links, and it is predicted to be a semiconductor. The lateral confinement of…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
We present comprehensive measurements of the structural, magnetic and electronic properties of layered van-der-Waals ferromagnet VI$_3$ down to low temperatures. Despite belonging to a well studied family of transition metal trihalides,…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…
We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons…
In an earlier work, it was shown that the dispersion of the van der Waals heterostructures (vdWHs) of graphene monolayer on 2D transition metal dichalcogenide (GrTMD) substrate comprises of the spin-split, gapped bands. Using these it was…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…