Fizika Nizkikh Temperatur: Volume 46, Number 12 (December 2020), p. 1365-1370 ( to contents , go back )
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
S. Piskunov1, I. Isakoviča1, M. Putnina1, and A. I. Popov1,2
1Institute of Solid State Physics, University of Latvia, Riga LV-1063, Latvia
2Institute of Physics, University of Tartu, Tartu 50411, Estonia
Received August 23, 2020, published online October 21, 2020
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 substituting 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.
Key words: substitutional point defects, Mn-dopant, electronic structure, ab initio modeling.