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
E-mail: piskunov@cfi.lu.lv
pos Анотація:914

Received August 23, 2020, published online October 21, 2020

Abstract

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.

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