Open AccessMultiscale modeling of single vacancy state
Author(s) -
Luyao Zheng,
C. Y. Wang
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.5274
Subject(s) - vacancy defect , displacement (psychology) , oscillation (cell signaling) , charge density , charge (physics) , physics , coupling (piping) , total energy , energy (signal processing) , statistical physics , quantum , distribution (mathematics) , condensed matter physics , materials science , quantum mechanics , mathematics , mathematical analysis , psychology , metallurgy , psychotherapist , biology , genetics
Based on multiscale concurrent algorithm, we have implemented a unified dynamics scheme and investigated displacement distribution, oscillation behavior, energy fluctuation, charge density difference and the effect of environment of single vacancy system. The displacement distribution and the related behavior reflect the quantum effect of single vacancy. At the same time, the calculations of the total energy and charge density difference revealed the effect of environment and indicated the coupling between the classical and quantum effects.