ReN $_{2}$的新的超不可压位相
New potential super-incompressible phase of ReN$_{2}$
摘要：
采用密度泛函理论的第一性原理计算研究了ReN $_{2}$的结构、弹性和电子性质.所获得的正交$Pbcn$结构在环境压力下是能量上最稳定的结构。ReN $_{2}$是一种超不可压缩的金属固体，具有相当大的弹性各向异性。德拜温度和硬度分别为735 K和17.1 GPa。其硬度与Si $_{3}$ N $_{4}$相当。
英文摘要：
The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at ambient pressure. ReN$_{2}$ is a metallic, superincompressible solid and presents a rather elastic anisotropy. The estimated Debye temperature and hardness are 735 K and 17.1 GPa, respectively. Its estimated hardness is comparative to that of Si$_{3}$N$_{4}$.
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