OsN2: Crystal structure and electronic properties (Articolo in rivista)

Type
Label
  • OsN2: Crystal structure and electronic properties (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Montoya, JA; Hernandez, AD; Sanloup, C; Gregoryanz, E; Scandolo, S (2007)
    OsN2: Crystal structure and electronic properties
    in Applied physics letters
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Montoya, JA; Hernandez, AD; Sanloup, C; Gregoryanz, E; Scandolo, S (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 90 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Democritos Natl Simulat Ctr, INFM, I-34014 Trieste, Italy; SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy; Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; Univ Paris 06, F-75252 Paris 05, France; Inst Phys Globe, F-75252 Paris 05, France (literal)
Titolo
  • OsN2: Crystal structure and electronic properties (literal)
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 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. (literal)
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