On the perfect MgH2(-Nb,-Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters

► We study electronic and bonding properties of MgH2 systems containing vacancies. ► We examine two different transition metals as dopants, Nb and Zr atoms. ► We use ADF-DFT to compute the crystal orbital overlap population. ► We use VASP-DFT to compute binding energies and DOS.