First principles study of the vibrational, dielectric and thermal properties of SrClF

Zhen-Long Lv (), Hong-Ling Cui, Xiao-Hong Li, Hui Wang and Guang-Fu Ji
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Zhen-Long Lv: School of Physics and Engineering, Henan University of Science and Technology
Hong-Ling Cui: School of Physics and Engineering, Henan University of Science and Technology
Xiao-Hong Li: School of Physics and Engineering, Henan University of Science and Technology
Hui Wang: School of Physics and Engineering, Henan University of Science and Technology
Guang-Fu Ji: Institute of Fluid Physics, Chinese Academy of Engineering Physics

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 3, 1-8

Abstract: Abstract SrClF is an important optical crystal and has many technological applications. In this work, vibrational, dielectric and thermal properties of SrClF were investigated by density functional perturbation calculation. The calculated Born effective charges are close to their nominal ionic charges, revealing the ionic characteristic of SrClF. Group theory analysis indicates that there are two E u and A 2u infrared modes at the Brillouin zone center of SrClF. The LO-TO splitting of these infrared modes were calculated and discussed and their vibrational modes were sketched. Static dielectric constants were studied, which show that SrClF has a larger ionic dielectric contribution than its electrons. Its birefringence was calculated and the infrared reflectance spectra were simulated, which can be used to explain the experimental findings. Based on the computed phonon dispersion curves, the lattice heat capacity, the Grüneisen parameter and the thermal expansion coefficient as functions of temperature were predicted.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70487-y

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