Modified neglect of diatomic overlap parametrization of oxygen:  A cluster study of oxygen defects in silicon

Abstract

We present a parametrization of oxygen within the framework of the modified neglect of diatomic overlap ͑MNDO͒ technique. The atomic structure and formation energy of a oxygen defect in silicon are studied as a test of the reparametrized MNDO technique. We find that the geometry and the associated formation energy are in good agreement with experiment as well as with results of ab initio calculations. Even the calculations based on the MNDO technique are by 2 or 3 orders of magnitude less expensive than ab initio calculations.

Role of hydroxyl groups in the formation of defect configurations in silicon devices

“…Instead of the more popular cluster models [17], we initially take a periodic supercell (a = b = c = 10.86 Å) with 64 Si atoms (figure 1) for a more accurate representation of bulk Si. Incorporation of hydrogen and oxygen atoms with low (compared with fourfold coordinated bulk silicon) valences could create coordination defects (e.g.…”

Theoretical Study of the Effect of Pressure on the Electronic Structure of Grey Tin

“…Due to its semi-empirical character and a specific parameterization scheme, the computer program is not cumbersome and time consuming (about 1 hour for each process cycle) in the treatment of the electronic and spatial structure of simple systems as in our case. Also, it is suitable for analyzing complex systems [19][20][21][22].…”