First-principles calculations for intrinsic defects in MgO: Positron lifetime and momentum distribution of electron-positron pairs

We presented first-principles calculations of the formation energies for various charge states of intrinsic defects in magnesium oxide, including V O , V Mg , V Mg+O , V O+Mg+O , and V Mg+O+Mg . These results can be used to predict their thermodynamic stability and detectability of these defects via positron annihilation spectroscopy. We employed two-component density functional theory to compute the positron annihilation properties, incorporating the effects of temperature and spin polarization. We then performed calculations of the momentum distributions of annihilating electron-positron pairs in these intrinsic defects in MgO. Using onedimensional momentum distributions (Doppler-broadening spectra), we calculated the line-shape parameters S rel and W rel . Our positron lifetime calculations were compared with experimental data. These research provides insight into the positron annihilation characteristics of defects in MgO.