Related papers: Application of a new Tight-Binding method for tran…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
Recently, a first successful synthesis of the unknown bulk manganese monocarbide (MnC) has been reported. Suggested as a potential superhard material, the compound is found to crystallize in the zincblende (B3) structure. In the present…
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…
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…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
The two-band model possessing metal and semiconductor properties is offered. This model may explain the appearance of temperature maximum of the electrical resistance at the proper relationships between the parameters of the theory. The…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
We invesitgate the electronic correlation effect on the ground-state properties of the double exchange model for manganites by using a semiclassical approach and the slave-boson technique. It is shown that magnetic feild has a similar…
We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…