OsN $_2$中电子-声子相互作用的第一性原理研究：N-N共价键介导超导电性的理论预测
First-principles investigation of the electron-phonon interaction in OsN$_2$: Theoretical prediction of superconductivity mediated by N-N covalent bonds
摘要：
最近合成的二氮化锇（OsN $_2$）化合物的电子-声子相互作用的第一性原理研究预测，该材料是一种超导体。OsN $_2$中的超导性源于嵌入过渡金属基质中的共价键合二氮单元的拉伸，从而将二氮化物添加到含有共价键合轻元素的超导体类别中。双氮振动强烈耦合到费米能级的电子态，并在Eliashberg光谱函数$α^2F(ω)$中产生窄峰。OsN $_2$的总电子-声子耦合为$λ=0.37$，超导温度T $_c \approx 1$ K.我们认为，超导温度可以大大提高原始化合物的空穴掺杂，并表明，T $_c$增加到4 K的掺杂浓度为0.25孔/OsN $_2$单位。
英文摘要：
A first-principles investigation of the electron-phonon interaction in the recently synthesized osmium dinitride (OsN$_2$) compound predicts that the material is a superconductor. Superconductivity in OsN$_2$ would originate from the stretching of covalently bonded dinitrogen units embedded in the transition-metal matrix, thus adding dinitrides to the class of superconductors containing covalently bonded light elements. The dinitrogen vibrations are strongly coupled to the electronic states at the Fermi level and generate narrow peaks in the Eliashberg spectral function $α^2F(ω)$. The total electron-phonon coupling of OsN$_2$ is $λ=0.37$ and the estimated superconducting temperature T$_c \approx 1$ K. We suggest that the superconducting temperature can be substantially increased by hole doping of the pristine compound and show that T$_c$ increases to 4 K with a doping concentration of 0.25 holes/OsN$_2$ unit.
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