Chemical Physics Letters, Vol.712, 54-59, 2018
Investigations of crystal structures and the electronic structure changes of Sr3MgSi2O8-Sr3MgSi2O8-delta systems by first-principles calculation
The crystal structures, electronic structures and oxygen vacancy formation energy of Sr3MgSi2O8-Sr3MgSi2O8-delta materials were investigated by the first-principles calculations. For the Sr3MgSi2O8, the band gap is calculated to be 4.99 eV. For the Sr3MgSi2O8-delta, a new band overlapping the Femi level appeared between the conduction band (CB) and valence band (VB). The oxygen vacancy formation energy of Sr3MgSi2O8-delta with delta=0.125 has been calculated. The value is similar to 12.00 eV. In addition, it can be found that the oxygen vacancies trended to be dispersing over the Sr3MgSi2O8-delta lattice rather than getting together.