The first-principles calculations of the electronic structure of AMO₃ (a=Ca, Sr; M=Sn, Zr, Ti, Hf) alloyed with Mn⁴⁺ ions

The article presents the results of quantum mechanical calculations of basic electronic structure of crystalline AMO₃ (a=Ca, Sr; M=Sn, Zr, Ti, Hf) alloyed with Mn⁴⁺ ions in the framework of the density functional theory. It has been determined that the estimated values of the band gaps of AMO₃ materials using the Becky-Johnson potential (mBJ) are close to values of the experimental results. The parameters of the crystal field (10 Dq) and the red emission length of AMO₃:Mn⁴⁺ phosphorus materials were calculated. (author)