Abstract
The electronic structure and bonding configuration of cubic (B1 type) Zr- and N-deficient zirconium nitride phases were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation for a supercell containing eight atoms. Interatomic interactions were analyzed in terms of the crystalline orbital overlap population calculated by the semiempirical tight-binding method. The results are compared with earlier calculations and available experimental data on the electronic structure of nonstoichiometric ZrN.
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Ivanovskii, A.L., Medvedeva, N.I. & Okatov, S.V. Effect of Vacancies on the Electronic Structure and Bonding of Zirconium Nitride. Inorganic Materials 37, 459–465 (2001). https://doi.org/10.1023/A:1017568515295
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DOI: https://doi.org/10.1023/A:1017568515295