Title of article
Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3NM compounds doped with M=Sc, Y and La
Author/Authors
Wu، نويسنده , , Zhenli and Chen، نويسنده , , Huangyu and Gao، نويسنده , , Ning and Yang، نويسنده , , Jianping and Yang، نويسنده , , Tao and Zhang، نويسنده , , Jian and Li، نويسنده , , Xing’ao and Yao، نويسنده , , Kailun، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2015
Pages
6
From page
9
To page
14
Abstract
Based on the full-potential linearized augmented plane wave (FP-LAPW) method, we report a systematic study on structural, electronic, elastic and optical properties of Cu3NM compounds doped with M=Sc (3d atom), Y (4d atom) and La (rare earth atom). The band structures as well as DOS show that doping turns Cu3N from semiconductor to conductor. The anti-ReO3 type Cu3N and Cu3NM doped with M=Sc, Y and La are mechanically stable and the doped samples are classified as ductile materials.
Keywords
D. Optical and elastic properties , E. FP-LAPW , A. Cu3NM , D. Electronic
Journal title
Solid State Communications
Serial Year
2015
Journal title
Solid State Communications
Record number
1752041
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