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The phonon transport properties in a new ferroelectric carbon–boron framework with host–guest clathrate structure

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成果类型:
期刊论文
作者:
Zhang, Zhijian;Shi, Wei
通讯作者:
Zhang, Zhijian(zhangzhijian_cn@126.com)
作者机构:
[Zhang, Zhijian] Hengyang Normal Univ, Key Lab Funct Met Organ Cpds, Hengyang 421001, Peoples R China.
[Zhang, Zhijian] Hengyang Normal Univ, Key Lab Funct Organometall Mat Hunan Prov, Hengyang 421001, Peoples R China.
[Shi, Wei] Hunan Prov Sci & Technol Affairs Ctr, Changsha 410013, Peoples R China.
[Shi, Wei] Sci & Technol Dept Hunan Prov, Changsha 410013, Peoples R China.
通讯机构:
[Zhijian Zhang] K
Key Laboratory of Functional Metal-Organic Compounds and Key Laboratory of Functional Organometallic Materials of Hunan Province, Hengyang Normal University, Hengyang, China
语种:
英文
关键词:
The European Physical Journal B;Condensed Matter;Complex Systems;journal;EPJ
期刊:
EUROPEAN PHYSICAL JOURNAL B
ISSN:
1434-6028
年:
2022
卷:
95
期:
7
页码:
107-null
基金类别:
This work was supported by Science Foundation of Hengyang Normal University of China (Grant no. 2021QD04).
机构署名:
本校为第一机构
院系归属:
化学与材料科学学院
摘要:
In this paper, the phonon properties and thermal conductivity of a new clathrate SrB3C3 are investigated by utilizing first principles calculations combined with phonon Boltzman transport equation. Through analyzing the intrinsic symmetry, four Raman active phonon modes (2T2g and 2Eg) are revealed in the phonon spectrum, and their corresponding vibrational features are presented as well. The lattice thermal conductivity of SrB3C3 at room temperature is calculated to be merely 8.69W/mK, which is evidently smaller than that of traditional Si-base...

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