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Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties

文献类型：期刊论文

作者Wang, Jian1,5,6; You, Jing L.1,5,6; Wang, Xu P.4; Wang, Min1,5,6; Zhang, Qing L.3; Wan, Song M.3; Lu, Li M.2
刊名JOURNAL OF MOLECULAR LIQUIDS
出版日期2022-11-01
卷号365
ISSN号0167-7322
关键词Temperature dependence Microstructure DFT Raman spectroscopy
DOI10.1016/j.molliq.2022.120098
通讯作者Wang, Jian(wang_jian@shu.edu.cn)
英文摘要In situ high temperature Raman spectra of KTaO3 crystal and melt were measured over the wavenumber range of 100-1600 cm-1 from ambient temperature to 1723 K by intensified charge coupled device (ICCD) coupled with high temperature observational furnace. The band structure, density of states (DOS), phonon density of states (PDOS) and phonon dispersion of KTaO3 crystal were calculated by density functional theory (DFT). According to the theoretical calculation, strong covalence of Ta-O bonds and band gap were confirmed, phonon branch assignments for the second order Raman spectrum of KTaO3 crystal were made. A series of model clusters were constructed and their Raman spectra were simulated by DFT to determine the microstructures of KTaO3 melt. The relation between Ta-O bond lengths and characteristic Raman-active vibration wavenumbers of the molten KTaO3 has been investigated by which Raman spectrum of KTaO3 melt was deconvoluted by a sum of Gaussian peaks based on DFT results. Results showed that the lattice framework collapsed and the second order Raman peaks disappeared while the crystal being melt. Different from previous conclusion that there was only one type of Ta-O complex, a mixture of Ta-O anion complexes was proved to coexist in the molten KTaO3 while disproportionation equilibrium being reached, and those complexes were identified in this work. (c) 2022 Published by Elsevier B.V.
WOS关键词MOLECULAR CALCULATIONS ; LATTICE-DYNAMICS ; PURE KTAO3 ; SCATTERING ; FERROELECTRICITY ; SPECTROSCOPY ; RELAXATION ; SIMULATION ; DISPERSION ; ORIGIN
资助项目National Natural Science Foundation of China[22003039] ; National Natural Science Foundation of China[21773152] ; National Basic Research Program of China[2021-JCJQ-ZD- 051-00-02] ; Open Project Program of State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2020-06] ; Special Fund Project of Shanghai Municipality for Science and Technology Development[YDZX20173100001316]
WOS研究方向Chemistry ; Physics
语种英语
出版者ELSEVIER
WOS记录号WOS:000874903400006
资助机构National Natural Science Foundation of China ; National Basic Research Program of China ; Open Project Program of State Key Laboratory of Advanced Special Steel, Shanghai University, China ; Special Fund Project of Shanghai Municipality for Science and Technology Development
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/129817]  
专题中国科学院合肥物质科学研究院
通讯作者Wang, Jian
作者单位1.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China
2.CSIRO Mineral Resources, Queensland Ctr Adv Technol, Technol Court, Pullenvale, Qld 4069, Australia
3.Chinese Acad Sci, Anhui Inst Opt & Hyperfine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China
4.Qilu Univ Technol, Adv Mat Inst, Shandong Acad Sci, Jinan 250014, Peoples R China
5.Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200444, Peoples R China
6.Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Jian,You, Jing L.,Wang, Xu P.,et al. Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,365.
APA Wang, Jian.,You, Jing L..,Wang, Xu P..,Wang, Min.,Zhang, Qing L..,...&Lu, Li M..(2022).Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties.JOURNAL OF MOLECULAR LIQUIDS,365.
MLA Wang, Jian,et al."Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties".JOURNAL OF MOLECULAR LIQUIDS 365(2022).

入库方式： OAI收割

来源：合肥物质科学研究院

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