Family of noble metal nitrides: First principles calculations of the elastic stability

R. Yu and X. F. Zhang
Phys. Rev. B 72, 054103 – Published 2 August 2005

Abstract

By calculating the elastic stability using the full-potential linearized augmented plane waves (FLAPW) method, three noble metal nitrides (IrN2, AgN2, and AuN2) were found to be stable with the fluorite structure. Together with PtN2, they form a new family of transition metal nitrides, where nitrogen atoms occupy all the tetrahedral interstitials of the metal sublattice, instead of larger octahedral interstitials. Using the topological analysis of charge density (atoms in molecules theory), it was shown that the stability of the new nitrides can be understood based on the simple size effect. The filling of all the small tetrahedral interstitials makes the phases difficult to compress, resulting in large bulk moduli. The frequencies of the Raman-active phonon modes were also given.

    • Received 14 April 2005

    DOI:https://doi.org/10.1103/PhysRevB.72.054103

    ©2005 American Physical Society

    Authors & Affiliations

    R. Yu and X. F. Zhang

    • Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

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    Issue

    Vol. 72, Iss. 5 — 1 August 2005

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