Among graphene-like family, phosphorene is a typical semiconducting layered material, which can also be a superconductor in low temperature. Applying pressure or tension on phosphorene lattice results in changing the hopping terms, which change the energy bands of the material. In this research we use the tight-binding Hamiltonian, including relevant hopping terms, to calculate energy bands of ...

A minimal parameter tight-binding molecular-dynamics scheme incorporating a Hubbard Hamiltonian for the treatment of magnetic effects is detailed. The computational efficiency of the scheme allows applications to cluster sizes well beyond the range of ab initio techniques. The method is used to obtain magnetic moments of Ni, Fe, and Co clusters in excellent agreement with experiment. @S0163-182...

We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic bands at low energies. We take into account five tight-binding parameters of the Slonczewski-Weiss-McClure model of bulk graphite plus intra- and interlayer a...

in this study, polyaniline molecule (emeraldine base) is modeled as a molecular wire and the effects of the metal/molecule coupling strength and the molecule length on the current-voltage (i-v) characteristics are numerically investigated. using a tight-binding hamiltonian model, the methods based on non-equilibrium green’s function theory, landauer formalism and newns-anderson model, our calcu...

following our previous presentation of a new three-fold symmetry for derivation of the magic numbers of nuclei based upon a quark state model of nuclei, here the nuclear binding energy is obtained from such new perspective. from this point of view, since each nucleon is made of three quarks, the binding energy of nuclei contains a volume term proportional to 3a (a is mass number). by considerin...

Empirical tight binding has proven to be very popular in recent years on account of its computational efficiency and accuracy. However, it has limitations, notably the difficulties associated with fitting parameters and improving models when the desired accuracy cannot be achieved. In the light of this, a number of efforts have been made to derive tight-binding models from first principles. Her...

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. find that states can be better suited approximating low-energy excitations than charge basis states, as illustrated interesting example current-mirror circuit. The use tight binding dramatically lower Hilbert-space dimension required convergence to true spectrum, and allows accurate s...

We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not unique. For monolayer graphene two bases are widely used in the literature. While the expectation values of operators describing physical quantities should ...