Integrated atomistic modelling of interstitial defect growth in silicon

• Published in: Molecular simulation Vol. 35; no. 10-11; pp. 867 - 879
• Main Authors: Lee, Sangheon, Bondi, Robert J., Hwang, Gyeong S.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 01.09.2009
• Subjects: crystalline silicon; integrated atomistic modelling; interstitial defect growth

A new theoretical approach that combines Metropolis Monte Carlo, tight-binding molecular dynamics, and density functional theory calculations is introduced as an efficient technique to determine the structure and stability of native defects in crystalline silicon. Based on this combined approach, th...