Related papers: Tight-Binding Study of Boron Structures
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
A new method (NM) for filtering three-dimensional reconstructed densities is proposed. The algorithm is tested with simulated spectra and employed to study the electronic structure of the rare-earth compound LaB6. For this system, momentum…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
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…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
Structure of eight superdeformed bands in the nucleus 151Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exist and…
The electronic structure of rhombohedral sp2 hybridized boron nitride (r-BN) is characterized by X-ray absorption near-edge structure spectroscopy. Measurements are performed at the boron and nitrogen K-edges (1s) and interpreted with…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…
Twisted moir\'e supercells, which can be approximated as a combination of sliding bilayers and constitute various topologically nontrivial polarization patterns, attract extensive attention recently. However, because of the excessive size…
A non-perturbative relativistic tight-binding (TB) approximation method applicable to crystalline material immersed in a magnetic field was developed in 2015. To apply this method to any material in the magnetic field, the electronic…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
Linear nanotubular boron-carbon heterojunctions are systematically constructed and studied with the help of ab initio total energy calculations. The structural compatibility of the two classes of materials is shown, and a simple recipe that…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…