TY - JOUR
T1 - Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
AU - Wu, Zhenli
AU - Chen, Huangyu
AU - Gao, Ning
AU - Zhang, Enhui
AU - Yang, Jianping
AU - Yang, Tao
AU - Li, Xing'Ao
AU - Huang, Wei
PY - 2014/8/19
Y1 - 2014/8/19
N2 - 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.
AB - 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.
KW - Ab initio
KW - Optical and elastic properties
UR - http://www.scopus.com/inward/record.url?scp=84906315656&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2014.07.035
DO - 10.1016/j.commatsci.2014.07.035
M3 - 文章
AN - SCOPUS:84906315656
SN - 0927-0256
VL - 95
SP - 221
EP - 227
JO - Computational Materials Science
JF - Computational Materials Science
ER -