Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations

Chang-Zeng Fan, Song-Yan Zeng, Li-Xin Li, Zai-Ji Zhan, Ri-Ping Liu, Wen-Kui Wang, Ping Zhang, and Yu-Gui Yao
Phys. Rev. B 74, 125118 – Published 28 September 2006

Abstract

We have performed systematic first-principles calculations on dicarbide, -nitride, -oxide, and -boride of platinum and osmium with the fluorite structure. It is found that only PtN2, OsN2, and OsO2 are mechanically stable. In particular, OsN2 has the highest bulk modulus of 360.7GPa. Both the band structure and density of states show that the new phase of OsN2 is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5d and N 2p states and the dense packed fluorite structure. In addition, the total-energy calculation for pyrite structure has also been performed, which indicates its mechanical and energetic stability but much lower bulk modulus compared to the fluorite structure.

    • Received 14 November 2005

    DOI:https://doi.org/10.1103/PhysRevB.74.125118

    ©2006 American Physical Society

    Authors & Affiliations

    Chang-Zeng Fan* and Song-Yan Zeng

    • Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

    Li-Xin Li, Zai-Ji Zhan, Ri-Ping Liu, and Wen-Kui Wang

    • Key Laboratory of Metastable Material Science and Technology, Yanshan University, Qinhuangdao 066004, China

    Ping Zhang

    • Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

    Yu-Gui Yao

    • Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China

    • *Corresponding author. Electronic address: chzfan@hit.edu.cn

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    Issue

    Vol. 74, Iss. 12 — 15 September 2006

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