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First-Principles Study on Electronic Structure, Elasticity, Debye Temperature and Anisotropy of Cubic KCaF3

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Abstract:

As a potential functional material in the perovskite family, the KCaF3 on electronic structure, elasticity, Debye temperature and anisotropy are studied based on density functional theory (DFT). Above all, the structural parameters of KCaF3 crystal are optimized. Then the elastic constants and Debye temperature are calculated. The results show that: (1) KCaF3 is composed of covalent bonds, in which the Ca-F bond is stronger than K-F. (2) Ca atom mainly contributes for the electronic properties of KCaF3. (3) The structural parameters of KCaF3 is in fair agreement with the experimental data. (4) The anisotropy of KCaF3 was analyzed from the pure and quasi waves, of which the longitudinal wave velocity in the direction of [100] is the larger than the others two directions ([110] and [111]). Finally, The homogenized elastic moduli (bulk modulus B, shear modulus G, Young's modulus E), Pugh and Poisson ratio, are obtained. This research is meaningful and thus to provides a good theoretical guidance for the design the new ABX3-type material with better performance.

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Periodical:

Materials Science Forum (Volume 999)

Pages:

109-116

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.999.109

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Online since:

June 2020

Authors:

Xing Liu, Jia Fu*, Man Man Han, Kai Xin Sun, Sheng Li Wei

Keywords:

Acoustic Wave Velocity, Debye Temperature, Elastic Properties, Electronic Structure, KCaF3

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© 2020 Trans Tech Publications Ltd. All Rights Reserved

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