Effect of metal vacancies on the electronic band structure of hexagonal Nb, Zr and Y diborides

Details Effect of metal vacancies on the electronic band structure of hexagonal Nb, Zr and Y diborides Effect of metal vacancies on the electronic band structure of hexagonal Nb, Zr and Y diborides

2002-11-13

arxiv.org/abs/cond-mat/0211247v1

Physics

Condensed Matter

Superconductivity

5 pages, 5 figures

Scientific paper

10.1134/1.1611221

Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (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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