1. Magnetic origin of phase stability in cubic γ-MoN
- Author
-
Su-Huai Wei, Zhenpeng Hu, Hui-Li Wang, Xiaohui Yu, Sijia Zhang, Changqing Jin, Yue Xu, Xi Shen, Shanmin Wang, Hui Li, Ruifeng Zhang, Hongjun Xiang, Richeng Yu, Xuefeng Zhou, Xu Zheng, Junsheng Feng, Jiantao Han, Yusheng Zhao, and Rong Yang
- Subjects
Superconductivity ,Materials science ,Physics and Astronomy (miscellaneous) ,Condensed matter physics ,Mott insulator ,02 engineering and technology ,Nitride ,021001 nanoscience & nanotechnology ,01 natural sciences ,Paramagnetism ,Phase (matter) ,0103 physical sciences ,Antiferromagnetism ,Density functional theory ,010306 general physics ,0210 nano-technology ,Ground state - Abstract
Among transition-metal nitrides, the mononitride γ-MoN with a rock-salt structure has drawn particular attention because it has been predicted to possess excellent mechanical and electronic properties, especially the high superconducting temperature around 30 K. However, synthesis of bulk γ-MoNx with the nitrogen concentration, x, more than 0.5 is still challenging, leading to contradictions on its phase stability and properties. In this work, we formulated a high-pressure synthesis reaction for the formation of single-crystal γ-MoNx with a remarkably high nitrogen concentration value of x ≈ 0.67. This nitride possesses a high asymptotic hardness of ∼24 GPa, which is so far the second hardest among metal nitrides. Impressively, the expected superconductivity is absent in the as-synthesized product. We further performed density functional theory calculations to clarify the structural stability and the absence of superconductivity in stoichiometric γ-MoN. We find that the ground state of γ-MoN is theoretically explored to be a Mott insulator with an antiferromagnetic phase, while a paramagnetic configuration is adopted at the ambient conditions. Such magnetic properties would explain the structural stability and the absence of superconductivity in the as-synthesized γ-MoNx with a high nitrogen concentration.
- Published
- 2018