Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

Self-consistent tight-binding molecular-dynamics method for cluster studies

The Hubbard-type tight-binding ~TB! Hamiltonian is generalized to incorporate effects of charge transfer efficiently into the TB ~Slater-Koster-type! parameters. The generalization is such that charge transfer as well as Madelung-type interactions are included in a self-consistent manner. In particular, the intrasite Coulomb interactions of our Hubbard Hamiltonian are calculated from the chemic...

Applications of a New Tight-Binding Total Energy Method

A new tight - binding total energy method for transition

A new general tight-binding total energy (TBTE) method is presented that accurately predicts energy diierences caused by small perturbations such as those occurring in the evaluation of elastic constants and phonon spectra as well as energy diierences from large changes in structure such as structural energy diierences, equations of state, and defect energies. Unlike other quantitative TBTE mod...

Electronic properties of diamond clusters: self-consistent tight binding simulation

A self-consistent environment-dependent tight binding method is used to examine electron emission-related properties of hydrogen passivated nano-diamond (ND) particles. For sizes larger than 2.5 nm particle bandgap was found to be equal to the bandgap of bulk diamond. Coulomb potential distributions and electron affinities of clusters were found to be insensitive to the particle size if it exce...