Point defect energetics in silicon using the LDA+U method

2003/10/26 by Panchapakesan Ramanarayanan, Renat Sabirianov, Ramanarayanan, Panchapakesan +4
Engineering · Materials Science · Physics and Astronomy · #Chemical and Physical Properties of Materials #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.48550/arxiv.cond-mat/0310606

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

arxiv created 2003/10/26 · openalex publication_date 2003/10/26 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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.

Related

• The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
• Explaining the apparent arbitrariness of the LDA-1/2 self-energy correction method applied to purely covalent systems
• Ab initio calculation of energy levels for phosphorus donors in silicon
• Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations
• Influence of Point Defects on Laser-Induced Excitation in Silicon