Anharmonicity and scissoring modes in the negative thermal expansion materials ScF3 and CaZrF6

被引:19
作者
Bird, T. A. [1 ]
Woodland-Scott, J. [2 ]
Hu, L. [3 ]
Wharmby, M. T. [4 ]
Chen, J. [3 ]
Goodwin, A. L. [2 ]
Senn, M. S. [1 ]
机构
[1] Univ Warwick, Dept Chem, Gibbet Hill, Coventry CV4 7AL, W Midlands, England
[2] Univ Oxford, Dept Chem, Inorgan Chem Lab, South Parks Rd, Oxford OX1 3QR, England
[3] Univ Sci & Technol Beijing, Dept Phys Chem, Beijing 100083, Peoples R China
[4] DESY, Notkestr 85, D-22607 Hamburg, Germany
基金
英国工程与自然科学研究理事会;
关键词
BEHAVIOR; CRYSTAL;
D O I
10.1103/PhysRevB.101.064306
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We use a symmetry-motivated approach to analyzing x-ray pair distribution functions to study the mechanism of negative thermal expansion in two ReO3-like compounds: ScF3 and CaZrF6. Both average and local structures suggest that it is the flexibility of M-F-M linkages (M = Ca, Zr, Sc) due to dynamic rigid and semirigid "scissoring" modes that facilitates the observed negative thermal expansion (NTE) behavior. The amplitudes of these dynamic distortions are greater for CaZrF6 than for ScF3, which corresponds well with the larger magnitude of the thermal expansion reported in the literature for the former. We show that this flexibility is enhanced in CaZrF6 due to the rocksalt ordering mixing the characters of two of these scissoring modes. Additionally, we show that in ScF3 anharmonic coupling between the modes responsible for the structural flexibility and the rigid unit modes contributes to the unusually high NTE behavior in this material.
引用
收藏
页数:8
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