title: Defect-enhanced charge transfer by ion-solid interactions in SiC using large-scale ab initio molecular dynamics simulations.
abstract: 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.
authors: Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352, USA.
authors: Fei
authors: F
authors: Gao
authors: Haiyan
authors: H
authors: Xiao
authors: Xiaotao
authors: X
authors: Zu
authors: Matthias
authors: M
authors: Posselt
authors: William J
authors: WJ
authors: Weber