Table 2 Basic properties of \({O}_{2}^{-}\) in two configurations. ΔE the total energy difference between the two configurations, Q the atomic charge of each oxygen atom in the dumbbell calculated within the Mulliken analysis, M the magnetic moment of each oxygen atom, D the bond length, OVPOP the overlap population between the two oxygens, and ΔEg the gap between the valence band maximum and defect band.

From: Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals

Configuration of \({O}_{2}^{-}\)

ΔE, eV

D, Å

Q, e

M, µB

OVPOP*, e

ΔEg, eV

Symmetric

0.2

1.32

2 × −0.36

2 × 0.42

−0.08

2.19

Asymmetric

0.0

1.34

−0.19

−0.52

0.60

0.14

-0.02

2.51

  1. * The values were multiplied by a factor of 2 in accordance with55.
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