Related papers: Tight-binding model: correction of the d-band appr…
As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
We investigate a simplified continuum model of a twisted homotrilayer TMD with negligible next-nearest layer couplings. We systematically analyze band structure and topology of various stacking configurations in a twist angle range from…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…
In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…
We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
Superconductivity in strongly correlated systems is a remarkable phenomenon that attracts a huge interest. The study of this problem is relevant for materials as the high Tc oxides, pnictides and heavy fermions. In this work we study a…
Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…
We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…