First Principles Calculations of Atomic and Electronic Structure of [Formula: see text]- and [Formula: see text]-Doped YAlO(3)

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 Ti(3+) and Ti(2+) ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO(3) crystals. The disordered crystall...

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Detalles Bibliográficos
Autores principales: Piskunov, Sergei, Gopejenko, Aleksejs, Pankratov, Vladimir, Isakoviča, Inta, Ma, Chong-Geng, Brik, Mikhail G., Piasecki, Michal, Popov, Anatoli I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8509649/
https://www.ncbi.nlm.nih.gov/pubmed/34639984
http://dx.doi.org/10.3390/ma14195589

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8509649/
https://www.ncbi.nlm.nih.gov/pubmed/34639984
http://dx.doi.org/10.3390/ma14195589

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