Effective correlation energy of a Si dangling bond calculated with the local-spin-density approximation

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15 September 1989

journal article
research article
Published by American Physical Society (APS) in Physical Review B

Vol. 40 (8) , 5875-5878
https://doi.org/10.1103/physrevb.40.5875

Abstract

The effective correlation energy (

U_{eff)}

for a Si dangling bond has been calculated within the local-spin-density approximation. A positive value of

U_{eff}

equal to 0.4±0.2 eV was obtained. The effect of including spin polarization in the total energy calculation was to increase

U_{eff}

by 0.24 eV.

Keywords

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