QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nanosol on December 12, 2013, 15:59

Title: silicon-sio2 interface define, optimize and make device
Post by: nanosol on December 12, 2013, 15:59

Hi there

I need to simulate a si-sio2 system consisted of si-nano crystalls embedded in a sio2 matrix. I 'd like to know if the ATK is able to optimize the structure and calculate electrical characteristics of a si-sio2 system? I mean does it have appropriate libraries and pseudo potentials included?

does the quick optimization work for si and sio2? how about the optimize geometry tool?

what is the best configuration for simulating a system of si-sio2?

Regards

Title: Re: silicon-sio2 interface define, optimize and make device
Post by: Anders Blom on December 13, 2013, 09:13

If you use DFT and the OptimizeGeometry function, we have pseudopotenitals and basis sets for pretty much all elements in the periodic table. With ATKClassical you also have a Tersoff potential for Si+O (), so the QuickOptimizer can indeed be used (as well as OptimizeGeometry). I suspect for a system of the type and size you indicate that will be your best option - the classical potential should be fairly accurate, and very fast. Then it depends on what properties you want calculate for the structure of course, if your choice moving forward is DFT or stick with classical (for MD, and thermal or mechanical studies for instance).