Juzar, In principle it is the same process than for any other structure. Do you have something specific in mind? Any case that you have seen in a paper and would like to know how to reproduce with a Siesta calculation?
Normally what happens with lattice mismatches is that you have to choose one of the lattice constants (in you case, say, the Si lattice constant) and then there is a compressive/expansive strain in the second material. This implies that the material being kept at its "natural" lattice constant would be a substrate. However, this is not a rule, and of course it would depend on the case. Best regards, Marcos On Wed, Jul 14, 2010 at 10:26 AM, Juzar Thingna <[email protected]> wrote: > Hello Everyone, > I wanted to know how to relax atoms at an interface using siesta. For > example If I have an interface of gold and Silicon atoms, how to geometry > optimize this structure? Also if there is a lattice mismatch at the > interface how does one deal with that? > Can someone provide some examples on such calculations? > > Regards, > > Juzar Thingna > Department of Physics, > Center for Computation Science and Engineering, > National University of Singapore. >
