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 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.

5 pages, 5 figures

References in corpus (5)

• Electronic structure of superconducting MgB2 and related binary and ternary borides
• Superconductivity Near Ferromagnetism in MgCNi3
• High-pressure synthesis of superconducting Nb{1-x}B2 (x = 0-0.48) with the maximum Tc = 9.2 K
• Electronic structure and weak electron-phonon coupling in TaB${}_2$
• Fermi Surfaces of Diborides: MgB2 and ZrB2

Cited by in corpus (6)

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• Superconductivity of non- stoichiometric intermetallic compound NbB2
• X-ray photoelectron spectroscopy studies of non-stoichiometric superconducting NbB2+x
• Superconductivity of Various Borides: The Role of Stretched c- Parameter
• Atomic models of non-stoichiometric layered diborides M${}_{1-x}$B${}_2$ (M = Mg, Al, Zr and Nb) from first principles
• Nb-substitution suppresses the superconducting critical temperature of pressurized MoB${}_2$