Jump to main content
Jump to site search

Issue 39, 2019
Previous Article Next Article

Predicted polymorph manipulation in an exotic double perovskite oxide

Author affiliations


Predicted polymorph manipulation offers a cutting-edge route to design function-oriented materials in an exotic double perovskite-related oxide A2BB′O6 with small A-site cations. Herein, first-principles density functional theory calculations in light of the equation of state for solid, for the first time, was used to predict the Mg3TeO6 (R[3 with combining macron])-to-perovskite (P21/n) type phase transition in Mn3TeO6 at around 5 GPa, regardless of the deployment of magnetic interactions. The high-pressure synthesis and synchrotron diffraction crystal structure analysis corroborated experimentally the polymorph variation in Mn22+Mn2+Te6+O6, which was accompanied by a 13 K increase in the antiferromagnetic ordering temperature (37 K) in the high-pressure perovskite polymorph compared to that of the ambient-pressure R[3 with combining macron] phase (24 K). The magnetodielectric coupling remains up to 50 K with the maximum being around the magnetic ordering temperature in the perovskite Mn3TeO6. Thus, the predicted polymorph manipulation here offers the possibility of discovering accelerated materials by inverse design in exotic perovskite oxides.

Graphical abstract: Predicted polymorph manipulation in an exotic double perovskite oxide

Back to tab navigation

Supplementary files

Article information

22 Jun 2019
10 Sep 2019
First published
11 Sep 2019

J. Mater. Chem. C, 2019,7, 12306-12311
Article type
Author version available

Predicted polymorph manipulation in an exotic double perovskite oxide

H. Su, S. Li, Y. Han, M. Wu, C. Gui, Y. Chang, M. Croft, S. Ehrlich, S. Khalid, U. Adem, S. Dong, Y. Sun, F. Huang and M. Li, J. Mater. Chem. C, 2019, 7, 12306
DOI: 10.1039/C9TC03367J

Social activity

Search articles by author