Ontology type: schema:ScholarlyArticle
2018-12
AUTHORSYu. M. Basalaev, A. M. Emelyanova, A. V. Sidorova
ABSTRACTA 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... »
PAGES1761-1767
http://scigraph.springernature.com/pub.10.1134/s0022476618080012
DOIhttp://dx.doi.org/10.1134/s0022476618080012
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