Point defect energetics in silicon using the LDA+U method

Details Point defect energetics in silicon using the LDA+U method Point defect energetics in silicon using the LDA+U method

2003-10-26

arxiv.org/abs/cond-mat/0310606v1

Physics

Condensed Matter

Materials Science

Submitted to the "Transactions of the Materials Research Society of Japan"

Scientific paper

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.

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