Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M = Tc, Re, Os, and Ir): First-principles calculations

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• 作者：Yachun Wang^a ; Tiankai Yao^a ; Hui Li^a ; Jie Lian^b ; Jihui Li^c ; Zhiping Li^a ; Jingwu Zhang^a ; ^{zjw@ysu.edu.cn} ; Huiyang Gou^a ; ^{huiyang.gou@gmail.com}
• 关键词：First-principles total energy calculations ; Structural stability ; Phase transition ; Mechanical properties
• 刊名：Computational Materials Science
• 出版年：2012
• 出版时间：April, 2012
• 年：2012
• 卷：56
• 期：Complete
• 页码：116-121
• 全文大小：1355 K

文摘

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 19.5 GPa, 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 0.38 eV, suggesting the potential technological applications.