First principle investigation of Niobium (Nb) doped MgO

This paper presents the structural, electronic, and magnetic properties of pure and Nb doped MgO, in its zinc blende and rock salt phase for small concentration. In our work, the full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method, implemented in the WIEN2K simulation package and the Local Density Approximation (LDA) were employed. The results obtained show that pure MgO has a gap of 4.97 eV and Mg0.875Nb0.125O has a metallic character. The modifications in the band gap and magnetic properties of magnesium oxide mainly originate from the 4 d-orbitals of the Nb atoms. In comparison with Mg and O atoms (0.007 and 0.054), the magnetic data shows that the Niobium magnetic moment (1.3528 mb) is the dominant one. As a result, the total magnetic moment of our component is equals to 2.9091 mb. We consider that MgO and Mg0.875Nb0.125O could be promising candidates for electronic systems and related fields.