We extend the tight-binding molecular dynamics technique to simulations of III–V semiconductor alloy clusters, surfaces, and defects. The total energy of the alloy system is calculated using a newly developed tight-binding parametrization of ab initio band structures of bulk alloys and their pure components, for different structures and lattice parameters. The nonlocal binding in the lattice is...

In this paper energy bands and Berry curvature of graphene was studied. Desired Hamiltonian regarding the next-nearest neighbors obtained by tight binding model. By using the second quantization approach, the transformation matrix is calculated and the Hamiltonian of system is diagonalized. With this Hamiltonian, the band structure and wave function can be calculated. By using calculated wave f...

Spin injection from a half-metallic electrode in the presence of thermal spin disorder is analyzed using a combination of random matrix theory, spin-diffusion theory, and explicit simulations for the tight-binding s-d model. It is shown that efficient spin injection from a half-metal is possible as long as the effective resistance of the normal metal does not exceed a characteristic value, whic...

O modelo de tight-binding é um dos pilares da Física Matéria Condensada, permitindo descrever forma bastante simples uma ampla gama fenômenos interesse, como por exemplo a estrutura bandas materiais e o transporte eletrônico. Nesse trabalho, Hamiltoniano tight-binding, escrito em linguagem segunda quantização, utilizado na modelagem das densidades estados energia polímeros orgânicos. procedimen...

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schrödinger equation exactly, discussing the limits of quasi-oneand quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of ti...