Valence electron distribution in zirconium dodecaboride

• Published in: Functional Materials
• Date: 2006
• Main Authors: Filippov, V.B., Paderno, Yu.B., Belogovskii, M.A., Gusev, A.A., Felner, I.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2006
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/135063
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Valence electron distribution in zirconium dodecaboride / V.B. Filippov, Yu.B. Paderno, M.A. Belogovskii, A.A. Gusev, I. Felner // Functional Materials. — 2006. — Т. 13, № 4. — С. 628-630. — Бібліогр.: 14 назв. — англ.

First-principles calculations of the valence electron distribution in ZrB₁₂ have been performed by the modified Thomas-Fermi statistical method. The charge destiny maps for some planes across Zr and B atoms are presented and discussed. Directional bonding intoduced by born atoms in the crystal latti...