Title | Delocalized Bi-tetrahedral cluster induced ultralow lattice thermal conductivity in Bi3Ir3O11 |
Author | |
Corresponding Author | Xi, Jinyang; Long, Youwen; Zhang, Wenqing |
Publication Years | 2023-03-01
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DOI | |
Source Title | |
ISSN | 2542-5293
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Volume | 32 |
Abstract | Low-frequency cluster vibration plays an important role in reducing the lattice thermal conductivity of a system. Here, we show a new type of cluster vibration called "delocalized cluster vibration" that involves a highly symmetric local structure with lone pair electrons and marked impacts on lattice thermal transport. We take a transition-metal oxide Bi3Ir3O11 (two specific Wyckoff positions for Bi: corner-Bi1 and inner-Bi2) as an example, which exhibits counterintuitive low lattice thermal conductivity in metallic materials. Based on first-principles simulations of phonon transport in the Boltzmann transport formulation, this study shows that the four fourth neighbor Bi2 atoms form a regular Bi-tetrahedral cluster (Bi24), which collectively vibrates in certain intercorrelated patterns strongly and induces low-frequency optical phonon modes (-0.77 and-1.06 THz) along with low group velocities. The Bi24-related optical modes interrupt the acoustic vibrations and thus suppress the lattice thermal conductivity to an ultralow value (calculated value is 1.0 W/m center dot K at 300 K). Surprisingly, these Bi2-Bi2 have relatively large distances but significant interatomic force constants, indicating delocalized interactions among Bi24. This work demonstrates that the delocalized cluster vibration plays a significant role in lowering lattice thermal conductivity. |
URL | [Source Record] |
Indexed By | |
Language | English
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SUSTech Authorship | Corresponding
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Funding Project | Key Research Project of Zhejiang Laboratory[2021PE0AC02]
; National Key Research and Development Program of China["2021YFB3502200","2021YFA1400300","2018YFA0305700"]
; National Natural Science Foundation of China["52172216","92163212","11934017","11921004"]
; Guangdong Innovation Research Team Project[2017ZT07C062]
; Shenzhen Municipal Key-Lab program[ZDSYS20190902092905285]
; Guangdong Provincial Key-Lab program[2019B030301001]
; Chinese Academy of Sciences[XDB33000000]
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WOS Research Area | Materials Science
; Physics
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WOS Subject | Materials Science, Multidisciplinary
; Physics, Applied
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WOS Accession No | WOS:000943246100001
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Publisher | |
Data Source | Web of Science
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Citation statistics |
Cited Times [WOS]:0
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Document Type | Journal Article |
Identifier | http://kc.sustech.edu.cn/handle/2SGJ60CL/513451 |
Department | Department of Materials Science and Engineering 量子科学与工程研究院 |
Affiliation | 1.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China 2.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China 4.Zhejiang Lab, Hangzhou 311100, Zhejiang, Peoples R China 5.Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China 6.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China 7.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen 518055, Guangdong, Peoples R China 8.Southern Univ Sci & Technol, Shenzhen Municipal Key Lab Adv Quantum Mat & Devic, Shenzhen 518055, Guangdong, Peoples R China 9.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Guangdong, Peoples R China |
Corresponding Author Affilication | Department of Materials Science and Engineering; Institute for Quantum Science and Engineering; Southern University of Science and Technology; |
Recommended Citation GB/T 7714 |
Ji, Jialin,Liu, Zhehong,Dai, Jianhong,et al. Delocalized Bi-tetrahedral cluster induced ultralow lattice thermal conductivity in Bi3Ir3O11[J]. Materials Today Physics,2023,32.
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APA |
Ji, Jialin.,Liu, Zhehong.,Dai, Jianhong.,Qiu, Di.,Yang, Jiong.,...&Zhang, Wenqing.(2023).Delocalized Bi-tetrahedral cluster induced ultralow lattice thermal conductivity in Bi3Ir3O11.Materials Today Physics,32.
|
MLA |
Ji, Jialin,et al."Delocalized Bi-tetrahedral cluster induced ultralow lattice thermal conductivity in Bi3Ir3O11".Materials Today Physics 32(2023).
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