Phys. Rev. B 52, R8589–R8592 (1995)Metastability of NbN in the ordered vacancy NbO phase
A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin-film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each sublattice (space group Pm3m) and a lattice constant of 4.442 Å. Using full-potential electronic-structure methods, we contrast the electronic structure with that of B1 NbN. The calculated energy, 1.00 eV/molecule higher than B1 NbN, and calculated lattice constant of 4.214 Å indicate that the new phase must be something other than the ordered stoichiometric Pm3m phase. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.52.R8589
DOI:
10.1103/PhysRevB.52.R8589
PACS:
71.25.Pi, 71.45.Nt, 74.70.Ad
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