OsN2: Crystal structure and electronic properties

Javier A. Montoya, Alexander D. Hernandez, Chrystele Sanloup, Eugene Gregoryanz, Sandro Scandolo

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Osmium nitride belongs to a family of nitrides synthesized recently at high pressures from their parent elements. Here we show, based on first-principles calculations, that the crystal structure of osmium nitride is isostructural to marcasite. Excellent agreement is obtained between the authors' results and x-ray, Raman, and compressibility measurements. In the OsN2 marcasite structure single-bonded N-2 units occupy the interstitial sites of the Os close-packed lattice, giving rise to a metallic compound. A comparison between the formation energies of OsN2 and PtN2 explains the similar thermodynamic conditions of formation reported experimentally for the two compounds.

Original languageEnglish
Article number011909
Number of pages3
JournalApplied Physics Letters
Issue number1
Publication statusPublished - 1 Jan 2007

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