ELECTRONIC STRUCTURE OF PNICTIDES HgCX 2

Abstract: Density functional theory in the generalized gradient approximation is used to study the influence of carbon sublattice on the energy band structure and chemical bonding in the isoelectronic series of HgCN2, HgCP2, HgCAs2, HgCSb2 crystals with chalcopyrite structure. The changes in the energy band spectra and valence-electron deformation density maps are studied depending on the varying role of carbon in the C–X bonding. © 2020, Pleiades Publishing, Ltd.

Authors
Basalaev Y.M.1, 4 , Basalaeva M.Y. 2, 3 , Duginova E.B.4 , Marinova S.A.4
Journal
Journal of Structural Chemistry
Number of issue
12
Language
English
Pages
1839-1844
Status
Published
Link
External link
DOI
10.1134/S002247662012001X
Volume
61
Year
2020
Organizations
  • 1 Kemerovo State University, Kemerovo, Russian Federation
  • 2 RUDN University, Moscow, Russian Federation
  • 3 Astrophysical school “Trajectory”, Moscow, Russian Federation
  • 4 Kuzbass State Agricultural Academy, Kemerovo, Russian Federation
Keywords
band structure; chalcopyrite; chemical bond; HgCX2; pnictides
Date of creation
20.04.2021
Date of change
20.04.2021
Short link
https://repository.rudn.ru/en/records/article/record/72531/
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