Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

Based on the atomic superposition approximation (ATSUP) and first-principles pseudopotential plane-wave methods, the bulk and Mg mono-vacancy positron lifetime of magnesium oxide were calculated using Arponen—Pajamme and Boroński—Nieminen positron-annihilation-rate interpolation formula respectively. The calculated values are in good agreement with experimental values and the first-principles method gives more convincing results. The positron annihilation density spectra analysis reveals that positrons mainly annihilate with valence electrons of oxygen atoms when the magnesium-vacancy appears within magnesium oxide. (condensed matter: electronic structure, electrical, magnetic, and optical properties)