Effect of metal vacancies on the electronic band structure of hexagonal Nb, Zr and Y diborides
Abstract
Energy band structures of metal-deficient hexagonal diborides M0.75B2 (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is quite different for III-V group transition metal diborides. Contradictory data on superconductivity in diborides may be supposed to be connected with nonstoichiometry of samples. Vacancy formation energies are estimated and analyzed.
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