Russian Physics Journal

, Volume 61, Issue 8, pp 1425–1428 | Cite as

Electronic, Vibrational, and Elastic Properties of Zn2SeTe Crystals with Antihalcopirite Structure

  • Yu. M. BasalaevEmail author
  • A. V. Sidorova

Using the capabilities of the CRYSTAL14 code, the parameters of an equilibrium crystal lattice are obtained and the electronic and vibrational structures of a new chalcopyrite-like Zn2SeTe crystal are studied. The energy band structure, long-wave vibrational frequencies at the point Г, and elastic moduli are calculated. The dependence of the contributions from the vibrations of individual atoms to the vibrational modes of a crystal caused by filling the cationic or anionic sublattices in the chalcopyrite structure is established.


antichalcopyrite Zn2SeTe optical modes elastic moduli 


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Kemerovo State UniversityKemerovoRussia

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