Crystalline, Electronic, and Vibrational Structures of Zinc Cyanides View Full Text


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Article Info

DATE

2018-12

AUTHORS

Yu. M. Basalaev, A. M. Emelyanova, A. V. Sidorova

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. More... »

PAGES

1761-1767

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0022476618080012

DOI

http://dx.doi.org/10.1134/s0022476618080012

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111224335


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