Related papers: Tight-binding parametrization for the chromium nit…
In the framework of the tight binding approximation, we study a non-interacting model on the three-component dice lattice with real nearest-neighbor and complex next-nearest-neighbor hopping subjected to $\Lambda$- or V-type sublattice…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
We study the properties of pions in twisted mass lattice QCD (with two degenerate flavors) using chiral perturbation theory (ChPT). We work to next-to-leading order (NLO) in a power counting scheme in which m_q ~ a \Lambda_QCD^2, with m_q…
By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated…
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…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
We derive a Kondo Lattice model with a correlated conduction band from a two-band Hubbard Hamiltonian. This mapping allows us to describe the emergence of a robust pairing mechanism in a model that only contains repulsive interactions. The…
The charmonium (bottomonim) binding at finite temperature is studied with static potentials extracted from the lattice QCD data of Kaczmarek et al. The bottomonium spectrum is also studied. This is relevant for Hard Probes in Heavy Ion…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
We study the states of one and two atoms in a rotating ring lattice in a Hubbard type tight-binding model. The model is developed carefully from basic principles in order to properly identify the physical observables. The one-particle…
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
Flat bands with small energy dispersion can give rise to strongly correlated electronic and topological phases, especially when located at the Fermi level. Whilst flat bands have been experimentally realized in two-dimensional (2D) twisted…
Nanomechanical resonators based on strained silicon nitride (Si$_3$N$_4$) have received a large amount of attention in fields such as sensing and quantum optomechanics due to their exceptionally high quality factors ($Q$s). Room-temperature…