Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds

Zhenli Wu, Huangyu Chen, Ning Gao, Enhui Zhang, Jianping Yang, Tao Yang, Xing'Ao Li, Wei Huang

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10 引用 (Scopus)

摘要

In this work, accurate ab initio total-energy calculations were performed using the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the equilibrium structural, electronic, elastic and optical properties of doped and pristine Cu3N. The lattice parameters of Cu3NLa (4.299 Å) and Cu3NCe (4.246 Å) were found to be larger than that of Cu3N (3.834 Å), indicating that the doped Cu3N was transformed from a semiconductor into a conductor. The results for the elastic constants revealed that Cu3N, Cu3NLa and Cu3NCe all possess stable mechanical properties, suggesting that they are promising candidates for electronic and optical device applications.

源语言英语
页(从-至)221-227
页数7
期刊Computational Materials Science
95
DOI
出版状态已出版 - 19 8月 2014
已对外发布

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