We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters were tuned to match the experimental band gap in Si. The relaxed configuration was obtained using the LDA; LDA+U was used only to calculate the energies. Our values of point defect energetics are in very good agreement with both recent experimental results and quantum Monte Carlo (QMC) calculations.
@article{arxiv.cond-mat/0310606,
title = {Point defect energetics in silicon using the LDA+U method},
author = {Panchapakesan Ramanarayanan and Renat F. Sabirianov and Kyeongjae Cho},
journal= {arXiv preprint arXiv:cond-mat/0310606},
year = {2007}
}
Comments
Submitted to the "Transactions of the Materials Research Society of Japan"