Ab initio calculations of the electronic structure for Mn²⁺-doped YAlO3 crystals

The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3 %. Mn²⁺ions substi-tuting for host Y form covalent Mn-O bonds, in opposite to the mostly ionic Y-O bond. The F⁺center inserted to compensate the Mn²⁺dopant in YAlO3 affects the electronic structure of a host material inducing three defect energy levels in the band gap.