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Journal articles

OsN2: Crystal structure and electronic properties

Abstract : 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 N2 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.
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Submitted on : Wednesday, March 9, 2022 - 4:47:41 PM
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Javier A. Montoya, Alexander D. Hernandez, Chrystèle Sanloup, Eugene Gregoryanz, Sandro Scandolo. OsN2: Crystal structure and electronic properties. Applied Physics Letters, 2007, 90, ⟨10.1063/1.2430631⟩. ⟨insu-03603202⟩



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