New tight-binding pair potentials for mineral oxides: Application to (beta)-cassiterite (110), (beta)-tridymite (10(bar 1)0) and cristobalite (110)

摘要

Tight-binding, total-energy (TBTE) methods have successfully predicted surface atomic geometries for a variety of semiconducting and insulating materials that are well described by a nearest-neighbor model of interatomic interactions. However, little work has been done on distant-neighbor models, which are required to study many important mineral oxides. In this paper we demonstrate one way in which the TBTE methodology can be extended to these materials. To illustrate this approach, we calculate surface atomic structures for cassiterite SnO(sub 2) (110), (beta)-cristobalite SiO(sub 2)(110) and (beta)-tridymite SiO(sub 2) (10T0).