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Physical Review Letters

Volumn 68, Issue 12, 1992, Pages 1858-1861

Vacancy in Si: Successful description within the local-density approximation

(2) Sugino, Osamu a Oshiyama, Atsushi a

a NEC CORPORATION (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000978324 PISSN: 00319007 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevLett.68.1858 Document Type: Article

Times cited : (235)

References (25)

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- These level positions are obtained by the 216-site cell calculation. The calculated band gap in this system containing a vacancy is 1.1 eV which is larger than the LDA band gap (0.5 eV). This is due to the smaller cutoff energy (6 Ry). When we increase the cutoff energy to 10 Ry, the band gap is reduced by 0.3 eV. The cutoff energy of 6 Ry is not enough for complete convergence on the band gap, but the results presented in this paper are not sensitive to the quantitative value of the band gap.

25
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