Point defect energetics in silicon using the LDA+U method
材料科学
2007-05-23 v1 强关联电子
摘要
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.
关键词
引用
@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}
}
备注
Submitted to the "Transactions of the Materials Research Society of Japan"