Quantum Monte Carlo calculations of silicon self-interstitial defects
Abstract
We apply the fixed-node diffusion quantum Monte Carlo method to the study of self-interstitial defects in silicon. The best estimate of the formation energies of the most stable configurations is about 4.9 eV which is significantly higher than the values computed by density functional theory methods. The quantum Monte Carlo calculations suggest a value of approximately 5 eV for the formation plus migration energies of the silicon self-interstitial defects. This value is consistent with recent experimental data.
Fields of Study & Subjects
Silicon and Solar Cell Technologies
Advanced Chemical Physics Studies
Fusion materials and technologies
Publication details
- Journal / source
- CRC Press eBooks
- Pages
- 823–827
- Publication date
- 24 February 2026
- Language
- EN
- Document type
- Book chapter