4.5 Article

The negative thermal expansion behavior in Prussian blue analogue Zn3[Fe(CN)6]2: A first-principles study

Journal

PHYSICS LETTERS A
Volume 453, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.physleta.2022.128493

Keywords

Negative thermal expansion; Prussian blue analogue; Phonons

Funding

  1. National Natural Science Founda-tion of China (NSFC) [51732001]
  2. Fundamental Research Funds for the Central Universities [FRF-TP-20-041A2]

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The electronic and thermal expansion properties of Prussian blue analogue Zn3[Fe(CN)6]2 were studied using first-principles calculation. The compound was found to be an insulator with an indirect band gap. The analysis revealed the presence of negative thermal expansion behavior, primarily influenced by low-frequency acoustic phonons.
We have studied the electronic and thermal expansion properties in Prussian blue analogue (PBA) Zn3[Fe(CN)6]2 by first-principles calculation. The results show that Zn3[Fe(CN)6]2 is an insulator with an indirect band gap. The composition of valence band maximum (VBM) and conduction band minimum (CBM) can be obtained. It is demonstrated that Fe-C and Zn-N are strong ionic bonds and C-N is a strong covalent bond combining qualitative and quantitative analysis. The negative thermal expansion (NTE) behavior has been confirmed. It is found that low-frequency phonons play a significant role. Especially, acoustic phonons have the most negative mode/total Gruneisen parameter, suggesting their greatest contribution to the NTE behavior. From the mode analysis of low-frequency optical phonons, we can know that the NTE behavior is closely associated with transverse vibration in the same direction of bridge atoms (C and N atoms) as well as polyhedral movements and distortions (FeC6 octahedron and ZnN4 tetrahedron).(c) 2022 Elsevier B.V. All rights reserved.

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