Abstract
The structural stabilities, phase transition, and mechanical and electronic properties of MN (M=Tc, Re, Os, and Ir) with different structures were reported by means of first-principles total energy calculations. The calculations indicate that the NbO-type structure is more energetically preferred for TcN and ReN, and the Pmn21-type structure is more favorable for IrN and OsN. The NbO-type ReN and TcN are stable up to 51.9 and 19.5GPa, respectively, above which NiAs type structure becomes more energetically favorable. Both NiAs-type ReN and Pmn21-type OsN exhibit excellent mechanical properties due to the strong bonding between M and N atoms, similar to TiN. The electronic structure calculation suggests that the Pmn21-IrN is a semiconductor with an indirect band gap of about 0.38eV, suggesting the potential technological applications.
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