Elastic stability and electronic structure of pyrite type PtN2: A hard semiconductor

The elastic properties and electronic structure of PtN2 with the pyrite structure [PtN2(C2)] were studied with first-principles calculations. The crystal structure is demonstrated to be elastically stable with a lower energy than the metastable fluorite structure proposed before. The calculated shea...

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Veröffentlicht in:Applied physics letters 2006-01, Vol.88 (5)
Hauptverfasser: Yu, R., Zhan, Q., Zhang, X. F.
Format: Artikel
Sprache:eng
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Zusammenfassung:The elastic properties and electronic structure of PtN2 with the pyrite structure [PtN2(C2)] were studied with first-principles calculations. The crystal structure is demonstrated to be elastically stable with a lower energy than the metastable fluorite structure proposed before. The calculated shear modulus of 214 GPa suggests that PtN2(C2) is harder than some well-known hard materials such as TiN and SiC. The high elastic moduli are attributed to a stacking of corner-shared PtN6 octahedra bonded by strong N-N covalent bonding. In contrast to the metallic fluorite-type phase, PtN2(C2) is semiconducting with an indirect band gap.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2168683