Point defect energetics in silicon using the LDA+U method

Panchapakesan Ramanarayanan (1) , Renat F. Sabirianov (2) , Kyeongjae Cho (1) ((1) Department of Mechanical Engineering , Stanford University , USA , (2)Department of Physics , Universtity of Nebraska , Omaha

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classification ❄️ cond-mat.mtrl-sci cond-mat.str-el

keywords defectenergeticspointexperimentalmethodon-siteresultssilicon

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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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Point defect energetics in silicon using the LDA+U method

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