潜在超不可压缩材料ReN：第一性原理预测
Potential ultra-incompressible material ReN: first-principles prediction
摘要：
采用基于密度泛函理论的第一性原理计算研究了ReN的结构、弹性和电子性质。两种竞争结构，即，最稳定的结构是NiAs类，具有六方对称性，属于P63/mmc空间群，a=2.7472，c=5.8180 Ω. ReN是一种六角对称的金属超不可压缩固体，具有较小的弹性各向异性。ReN的超不可压缩性归因于其高价电子密度和强共价键。态密度和电荷密度分布的计算，连同Mulliken原子布居分析，表明ReN的键应该是金属，共价键和离子键的混合物。我们的研究结果表明，ReN可以作为一个潜在的超不可压缩导体。特别地，我们得到了ReN的超导转变温度T $_c$ =4.8 K。
英文摘要：
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable structure, NiAs-like, has a hexagonal symmetry which belongs to space group P63/mmc with a=2.7472 and c=5.8180 Å. ReN with hexagonal symmetry is a metal ultra-incompressible solid and has less elastic anisotropy. The ultra-incompressibility of ReN is attributed to its high valence electron density and strong covalence bondings. Calculations of density of states and charge density distribution, together with Mulliken atomic population analysis, show that the bondings of ReN should be a mixture of metallic, covalent, and ionic bondings. Our results indicate that ReN can be used as a potential ultra-incompressible conductor. In particular, we obtain a superconducting transition temperature T$_c$=4.8 K for ReN.
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