Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3NM compounds doped with M=Sc, Y and La

被引：8
|
作者：
Wu, Zhenli [1 ]
Chen, Huangyu [2 ]
Gao, Ning [2 ]
Yang, Jianping [2 ]
Yang, Tao [2 ]
Zhang, Jian [2 ]
Li, Xing'ao [2 ]
Yao, Kailun [3 ,4 ]
机构：
[1] NUPT, SOEE, Nanjing 210046, Jiangsu, Peoples R China
[2] NUPT, SMSE, IAM, SICOEID,KLOEID, Nanjing 210046, Jiangsu, Peoples R China
[3] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
[4] Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2015年 / 201卷
基金：
中国国家自然科学基金;
关键词：
FP-LAPW; Cu3NM; Electronic; Optical and elastic properties; COPPER NITRIDE FILMS; ANTI-REO3 TYPE CU3N; 1ST PRINCIPLES; TRANSITION; SC;
D O I：
10.1016/j.ssc.2014.09.022
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Based on the lull 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. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码：9 / 14
页数：6
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