Amorphous indium phosphide from first principles

Details Amorphous indium phosphide from first principles Amorphous indium phosphide from first principles

1997-05-21

arxiv.org/abs/cond-mat/9705212v1

Physics

Condensed Matter

Materials Science

Submitted to Physical Review B; 12 postscript pages plus 15 postscript figures; also available from web site http://www.cent

Scientific paper

We report detailed and extensive first-principles molecular-dynamics (MD) simulations of the structure and electronic properties of amorphous InP produced by rapid quenching from the liquid. The structure of the material is found to be strongly ordered chemically, even though there is a significant number of coordination defects and despite the presence of odd-membered rings. We find, as a consequence, that there exists ``wrong bonds'' in the system, in an amount of about 8%; these result from the presence of coordination defects, not of local composition fluctuations, as has been conjectured. The system, in fact, is found to be over-coordinated, which might be the reason for the observed higher density of a-InP compared to c-InP. We have also investigated the possibility of pressure-amorphizing InP. Our calculations indicate that the cost of a transformation of the compressed zinc-blende crystal into an amorphous phase is so large that it is very unlikely that it would take place.

Affiliated with

Also associated with

No associations

Rating

Amorphous indium phosphide from first principles does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Amorphous indium phosphide from first principles, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Amorphous indium phosphide from first principles will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-253059