Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations

The ab initio VASP–PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties.