| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure |
| Xiao-Long Pan(潘小龙)1,2, Hao Wang(王豪)2, Lei Liu(柳雷)2, Xiang-Rong Chen(陈向荣)1,†, and Hua-Yun Geng(耿华运)2,3,‡ |
1 College of Physics, Sichuan University, Chengdu 610065, China;
2 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;
3 HEDPS, Center for Applied Physics and Technology, and College of Engineering, Peking University, Beijing 100871, China |
|
|
|
|
Abstract Mn$_{3}$TeO$_{6}$ (MTO) has been experimentally found to adopt a $P2_1/n$ structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric $R\bar{3}$ phase. In this study, we systematically investigate the magnetism, structural phase transition, and electronic properties of MTO under high pressure through first-principles calculations. Both $R\bar{3}$ and $P2_1/n$ phases of MTO are antiferromagnetic at zero temperature. The $R\bar{3}$ phase transforms to the $P2_1/n$ phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT$+U$ and GW, the calculated band gap of $R\bar{3}$ phase at zero pressure is very close to the experimental values, while that of the $P2_1/n$ phase is significantly overestimated. The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the $P2_1/n$ phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the $R\bar{3}$ phase to the $P2_1/n$ phase is accompanied by a slight reduction in the band gap.
|
Received: 04 January 2024
Revised: 04 April 2024
Accepted manuscript online: 16 April 2024
|
|
PACS:
|
61.50.Ks
|
(Crystallographic aspects of phase transformations; pressure effects)
|
| |
71.20.Nr
|
(Semiconductor compounds)
|
| |
75.50.Pp
|
(Magnetic semiconductors)
|
|
| Fund: Project supported by National Key Research and Development Program of China (Grant No. 2021YFB3802300), the Natural Science Foundation of China Academy of Engineering Physics (Grant Nos. U1730248 and U1830101), and the National Natural Science Foundation of China (Grant Nos. 12202418, 11872056, 11904282, 12074274, and 12174356). |
Corresponding Authors:
Xiang-Rong Chen, Hua-Yun Geng
E-mail: xrchen@scu.edu.cn;s102genghy@caep.cn
|
Cite this article:
Xiao-Long Pan(潘小龙), Hao Wang(王豪), Lei Liu(柳雷), Xiang-Rong Chen(陈向荣), and Hua-Yun Geng(耿华运) First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure 2024 Chin. Phys. B 33 076102
|
[1] Nechache R, Harnagea C, Licoccia S, Traversa E, Ruediger A, Pignolet A and Rosei F 2011 Appl. Phys. Lett. 98 202902
[2] Nechache R, Harnagea C, Li S, Cardenas L, Huang W, Chakrabartty J and Rosei F 2015 Nat. Photon. 9 61
[3] Liu L, Skogby H, Ivanov S, Weil M, Mathieu R and Lazor P 2019 Chem. Commun. 55 12000
[4] Grätzel M 2014 Nat. Mater. 13 838
[5] Zhang T, Chen H, Bai Y, Xiao S, Zhu L, Hu C, Xue Q and Yang S 2016 Nano Energy 26 620
[6] Chen H, Zheng X, Li Q, Yang Y, Xiao S, Hu C, Bai Y, Zhang T, Wong K S and Yang S 2016 J. Mater. Chem. A 4 12897
[7] Meng L, You J and Yang Y 2018 Nat. Commun. 9 5265
[8] Ning C Z, Dou L and Yang P 2017 Nat. Rev. Mater. 2 17070
[9] Zhang G, Wu H, Li G, Huang Q, Yang C, Huang F, Liao F and Lin J 2013 Sci. Rep. 3 1265
[10] Arévalo-López Á M, Solana-Madruga E, Aguilar-Maldonado C, Ritter C, Mentré O and Attfield J P 2019 Chem. Commun. 55 14470
[11] Su H P, Li S F, Han Y F, Wu M X, Gui C R, Chang Y F, Croft M, Ehrlich S, Khalid S, Adem U, Dong S, Sun Y, Huang F and Li M R 2019 J. Mater. Chem. C 7 12306
[12] Liu L, Geng H Y, Pan X, Song H X, Ivanov S, Mathieu R, Weil M, Li Y, Li X and Lazor P 2022 Appl. Phys. Lett. 121 044102
[13] Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[14] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[15] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[16] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[17] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[19] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[20] Tadano T and Tsuneyuki S 2015 Phys. Rev. B 92 054301
[21] Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D and Marzari N 2008 Comput. Phys. Commun. 178 685
[22] Vinet P, Ferrante J, Rose J H and Smith J R 1987 J. Geophys. Res. 92 9319 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
