Defects, dopants and Mg diffusion in MgTiO3

Navaratnarajah Kuganathan; Poobalasuntharam Iyngaran; Ruslan Vovk; Alexander Chroneos

doi:10.1038/s41598-019-40878-y

Defects, dopants and Mg diffusion in MgTiO3

Navaratnarajah Kuganathan, Poobalasuntharam Iyngaran, Ruslan Vovk, Alexander Chroneos

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Abstract

Magnesium titanate is technologically important due to its excellent dielectric properties required in wireless communication system. Using atomistic simulation based on the classical pair potentials we study the defect chemistry, Mg and O diffusion and a variety of dopant incorporation at Mg and Ti sites. The defect calculations suggest that cation anti-site defect is the most favourable defect process. The Mg Frenkel is the second most favourable intrinsic defect though the formation energy is highly endoergic. Higher overall activation energies (>3 eV) are observed for oxygen migration compared to those observed for magnesium (0.88 eV). Dopant substitution energies for a range of cations with charges varying from +2 to +4 were examined. Divalent dopants (Mn2+, Fe2+, Co2+, Ca2+ and Zn2+) on the Mg site exhibit low solution energies. Trivalent dopants prefer to occupy Mg site though their solution energies are high. Exothermic solution energies calculated for tetravalent dopants (Ge4+ and Si4+) on the Ti site suggest the necessity of experimental verification.

Original language	English
Article number	4394
Number of pages	9
Journal	Scientific Reports
Volume	9
Issue number	1
DOIs	https://doi.org/10.1038/s41598-019-40878-y
Publication status	Published - 13 Mar 2019

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Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

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Defects, dopants and Mg diffusion in MgTiO3

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