The Band Structures of Superconducting MgB₂ and the
Isostructural Compounds CaGa₂, AgB₂,
AuB₂, ZrBe₂, and Hf Be₂

I. R. Shein, N. I. Medvedeva, and A. L. Ivanovski

Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences,
Pervomaskaya ul. 91, Yekaterinburg, 620219 Russia

e-mail: ivanovskii@ihim.uran.ru

Received April 27, 2001

Abstract—This paper reports on a self-consistent, full-potential LMTO calculation of the band structure of the
medium-T_c superconductor MgB₂ and of the isostructural hexagonal phases of CaGa₂, ZrBe₂, HfBe₂, AgB₂, and
AuB₂. The factors responsible for the superconducting properties of magnesium diboride are considered. The
results obtained are compared with previous calculations and available experimental data. © 2001 MAIK
“Nauka/Interperiodica”.

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