Crystalline, Electronic, and Vibrational Structures of Zinc Cyanides
- Authors: Basalaev Y.M.1, Emelyanova A.M.1, Sidorova A.V.1
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Affiliations:
- Kemerovo State University
- Issue: Vol 59, No 8 (2018)
- Pages: 1761-1767
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161791
- DOI: https://doi.org/10.1134/S0022476618080012
- ID: 161791
Cite item
Abstract
A model of ZnCN2 crystal with classical chalcopyrite structure is considered within density functional theory. The obtained equilibrium lattice parameters are a = 4.2395 Å and c = 6.5258 Å, the tetragonal compression is γ = 1.539, and the anion displacement is u = 0.346. The electronic structure, optical frequencies, and elastic constants are calculated for the simulated crystal ZnCN2 and for its isostructural analogue Zn(CN2). Some features of the electronic structure, vibrational modes, and chemical bonding are shown to result from the short-range order in the studied cyanides.
Keywords
About the authors
Yu. M. Basalaev
Kemerovo State University
Author for correspondence.
Email: ymbas@mail.ru
Russian Federation, Kemerovo
A. M. Emelyanova
Kemerovo State University
Email: ymbas@mail.ru
Russian Federation, Kemerovo
A. V. Sidorova
Kemerovo State University
Email: ymbas@mail.ru
Russian Federation, Kemerovo
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