Abstract Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the temperature range from 300 K to 700 K in order to probe the details of Cu3N lattice dynamics. The Cu K-edge extended X-ray absorption fine structure (EXAFS) spectrum of bulk Cu3N was used to validate AIMD simulations at 300 K. The AIMD results suggest strong anharmonicity of the Cu–N and Cu–Cu bonds, the rigidity of NCu6 octahedra and strong correlation in atomic motion within –N–Cu–N– atom chains as well as support anisotropy of copper thermal vibrations.

中文翻译：

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使用 ab initio 分子动力学解释 Cu3N 的 Cu K-edge EXAFS 光谱

摘要 立方氮化铜（Cu3N）具有反钙钛矿结构，其性能受铜原子各向异性热振动的影响很大。在 300 K 至 700 K 的温度范围内进行了从头算分子动力学 (AIMD) 模拟，以探索 Cu3N 晶格动力学的细节。块状 Cu3N 的 Cu K 边缘扩展 X 射线吸收精细结构 (EXAFS) 光谱用于验证 300 K 下的 AIMD 模拟。 AIMD 结果表明 Cu-N 和 Cu-Cu 键的强非谐性，NCu6 的刚性八面体和-N-Cu-N-原子链内原子运动的强相关性，以及支持铜热振动的各向异性。