Send to

Choose Destination
See comment in PubMed Commons below
Phys Rev Lett. 2009 Jul 10;103(2):027405. Epub 2009 Jul 10.

Defect-enhanced charge transfer by ion-solid interactions in SiC using large-scale ab initio molecular dynamics simulations.

Author information

Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352, USA.


Large-scale ab initio molecular dynamics simulations of ion-solid interactions in SiC reveal that significant charge transfer occurs between atoms, and defects can enhance charge transfer to surrounding atoms. The results demonstrate that charge transfer to and from recoiling atoms can alter the energy barriers and dynamics for stable defect formation. The present simulations illustrate in detail the dynamic processes for charged defect formation. The averaged values of displacement threshold energies along four main crystallographic directions are smaller than those determined by empirical potentials due to charge-transfer effects on recoil atoms.

PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Physical Society
    Loading ...
    Support Center