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Article

First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3

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Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia
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College of Sciences & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
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Institute of Physics, University of Tartu, W. Ostwald Str. 1, 50411 Tartu, Estonia
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Academy of Romanian Scientists, Ilfov Str. No. 3, 050044 Bucharest, Romania
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Faculty of Science and Technology, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa, Poland
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Department of Inorganic Chemistry, Uzhhorod National University, 46 Pidhirna Str., 88000 Uzhhorod, Ukraine
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Author to whom correspondence should be addressed.
Academic Editor: Ivano E. Castelli
Materials 2021, 14(19), 5589; https://doi.org/10.3390/ma14195589
Received: 24 August 2021 / Revised: 21 September 2021 / Accepted: 22 September 2021 / Published: 26 September 2021
In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO3 crystals. The disordered crystalline structure of YAlO3 was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti2+-doped YAlO3, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined. View Full-Text
Keywords: YAlO3; substitutional point defects; Ti-dopant; electronic structure; ab initio modelling YAlO3; substitutional point defects; Ti-dopant; electronic structure; ab initio modelling
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MDPI and ACS Style

Piskunov, S.; Gopejenko, A.; Pankratov, V.; Isakoviča, I.; Ma, C.-G.; Brik, M.G.; Piasecki, M.; Popov, A.I. First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3. Materials 2021, 14, 5589. https://doi.org/10.3390/ma14195589

AMA Style

Piskunov S, Gopejenko A, Pankratov V, Isakoviča I, Ma C-G, Brik MG, Piasecki M, Popov AI. First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3. Materials. 2021; 14(19):5589. https://doi.org/10.3390/ma14195589

Chicago/Turabian Style

Piskunov, Sergei, Aleksejs Gopejenko, Vladimir Pankratov, Inta Isakoviča, Chong-Geng Ma, Mikhail G. Brik, Michal Piasecki, and Anatoli I. Popov. 2021. "First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3" Materials 14, no. 19: 5589. https://doi.org/10.3390/ma14195589

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