João F. Justo

TL;DR: In this paper, the authors developed an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases, and applied it to the relaxation of point defects, core properties of partial dislocations and the structure of disordered phase, none of which are included in the fitting procedure.

TL;DR: In this paper, a functional form for interatomic forces in bulk silicon was developed, which includes two-body and three-body terms which depend on the local atomic environment through an effective coordination number.

TL;DR: In this paper, the structural and electronic properties of group-IV (C, SiC,Si, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones were investigated.

TL;DR: In this paper, the structural and electronic properties of group IV (C,SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones were investigated.

TL;DR: The thermoelastic properties of ferropericlase Mg1−xFexO throughout the iron high-to-low spin cross-over have been investigated by first principles at Earth's lower mantle conditions, in apparent agreement with results from inversion of data related with mantle convection and postglacial rebound.