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Title: Predicted polymorph manipulation in an exotic double perovskite oxide

Abstract

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$$\bar{3}$$) 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$$\bar{3}$$ 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.

Authors:
 [1];  [2]; ORCiD logo [2];  [2];  [3];  [4];  [5];  [6];  [6];  [7];  [3];  [4]; ORCiD logo [8]; ORCiD logo [2]
  1. Sun Yat-Sen Univ., Guangzhou, (China)
  2. Sun Yat-Sen Univ., Guangzhou, (China). School of Physics
  3. Southeast Univ., Nanjing (China). School of Physics
  4. Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics, Inst. of Physics
  5. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  6. Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
  7. Izmir Inst. of Technology, Izmir (Turkey). Dept. of Materials Science and Engineering
  8. Sun Yat-Sen Univ., Guangzhou, (China). School of Materials
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation of China (NSFC)
OSTI Identifier:
1570665
Alternate Identifier(s):
OSTI ID: 1567863
Report Number(s):
BNL-212184-2019-JAAM
Journal ID: ISSN 2050-7526; JMCCCX; TRN: US2001294
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 7; Journal Issue: 39; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Su, He-Ping, Li, Shu-Fang, Han, Yifeng, Wu, Mei-Xia, Gui, Churen, Chang, Yanfen, Croft, Mark, Ehrlich, Steven, Khalid, Syed, Adem, Umut, Dong, Shuai, Sun, Young, Huang, Feng, and Li, Man-Rong. Predicted polymorph manipulation in an exotic double perovskite oxide. United States: N. p., 2019. Web. https://doi.org/10.1039/C9TC03367J.
Su, He-Ping, Li, Shu-Fang, Han, Yifeng, Wu, Mei-Xia, Gui, Churen, Chang, Yanfen, Croft, Mark, Ehrlich, Steven, Khalid, Syed, Adem, Umut, Dong, Shuai, Sun, Young, Huang, Feng, & Li, Man-Rong. Predicted polymorph manipulation in an exotic double perovskite oxide. United States. https://doi.org/10.1039/C9TC03367J
Su, He-Ping, Li, Shu-Fang, Han, Yifeng, Wu, Mei-Xia, Gui, Churen, Chang, Yanfen, Croft, Mark, Ehrlich, Steven, Khalid, Syed, Adem, Umut, Dong, Shuai, Sun, Young, Huang, Feng, and Li, Man-Rong. Wed . "Predicted polymorph manipulation in an exotic double perovskite oxide". United States. https://doi.org/10.1039/C9TC03367J. https://www.osti.gov/servlets/purl/1570665.
@article{osti_1570665,
title = {Predicted polymorph manipulation in an exotic double perovskite oxide},
author = {Su, He-Ping and Li, Shu-Fang and Han, Yifeng and Wu, Mei-Xia and Gui, Churen and Chang, Yanfen and Croft, Mark and Ehrlich, Steven and Khalid, Syed and Adem, Umut and Dong, Shuai and Sun, Young and Huang, Feng and Li, Man-Rong},
abstractNote = {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$\bar{3}$) 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$\bar{3}$ 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.},
doi = {10.1039/C9TC03367J},
journal = {Journal of Materials Chemistry C},
number = 39,
volume = 7,
place = {United States},
year = {2019},
month = {9}
}

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    Works referencing / citing this record:

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