Point defect energetics in silicon using the LDA+U method

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dc.creatorRamanarayanan, Panchapakesan
dc.creatorSabirianov, Renat F.
dc.creatorCho, Kyeongjae
dc.date2003-10-26
dc.date.accessioned2026-07-07T02:54:25Z
dc.date.available2026-07-07T02:54:25Z
dc.descriptionWe 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.
dc.descriptionSubmitted to the "Transactions of the Materials Research Society of Japan"
dc.identifierhttps://arxiv.org/abs/cond-mat/0310606
dc.identifierhttp://arxiv.org/abs/cond-mat/0310606
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/22537
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titlePoint defect energetics in silicon using the LDA+U method
dc.typetext

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