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:

Su, He-Ping ^[1]; Li, Shu-Fang ^[2]; Han, Yifeng  ^[2];

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Wu, Mei-Xia ^[2]; Gui, Churen ^[3]; Chang, Yanfen ^[4]; Croft, Mark ^[5]; Ehrlich, Steven ^[6]; Khalid, Syed ^[6]; Adem, Umut ^[7]; Dong, Shuai ^[3]; Sun, Young ^[4]; Huang, Feng  ^[8];

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Li, Man-Rong  ^[2]

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+ Show Author Affiliations

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:

2019-09-11

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