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

被引：7

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

页码：9 / 14

页数：6

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