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Crystal Structures of and Displacive Transitions in OsN2, IrN2, RuN2, and RhN2

Authors

  • Rong Yu Dr.,

    1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, Fax: (+1) 510-486-4995
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  • Qian Zhan Dr.,

    1. Department of Materials Science and Engineering and Department of Physics, University of California at Berkeley, Berkeley, CA 94720, USA
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  • Lutgard C. De Jonghe Prof.

    1. Materials Sciences Division, Lawrence Berkeley National Laboratory and Department of Materials Science and Engineering, University of California at Berkeley, Berkeley, CA 94720, USA
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  • We acknowledge Jonathan Crowhurst and Eugene Gregoryanz for helpful discussions on platinum nitride. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. This research made use of the supercomputing resources of the NERSC.

Abstract

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Unexpected crystal structures: The noble-metal pernitrides OsN2 and IrN2 are found to adopt structure types never before observed in nitrides (see picture; Os/Ir blue, N green). Furthermore, the crystal structures of RuN2 and RhN2, which have yet to be synthesized, are predicted. A pressure-induced displacive phase transition and a semiconductor–metal transition are predicted for IrN2.

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