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

被引：0

作者：

Wu, Zhenli ^{[1
]}

Chen, Huangyu ^{[2
]}

Gao, Ning ^{[2
]}

Zhang, Enhui ^{[2
]}

Yang, Jianping ^{[3
]}

Yang, Tao ^{[2
]}

Li, Xing'Ao ^{[2
]}

Huang, Wei ^{[2
]}

机构：

[1] School of Opto-Electronic Engineering (SOEE), Nanjing University of Posts and Telecommunications (NUPT), Nanjing,210046, China

[2] Key Laboratory for Organic Electronics and Information Displays (KLOEID), School of Materials Science and Engineering (SMSE), Nanjing University of Posts and Telecommunications (NUPT), Nanjing,210046, China

[3] School of Science, Nanjing University of Posts and Telecommunications (NUPT), Nanjing,210046, China

来源：

Computational Materials Science | 2014年 / 95卷

基金：

中国国家自然科学基金;

关键词：

Ab initio - Cu3N - Cu3NCe - Cu3NLa - Elastic properties;

D O I：

暂无

中图分类号：

学科分类号：

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. © 2014 Elsevier B.V. All rights reserved.

引用

页码：221 / 227