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
收藏
页码：9 / 14
页数：6
相关论文
共 50 条
  • [31] Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds
    Acharya, Nikita
    Fatima, Bushra
    Chouhan, Sunil Singh
    Sanyal, Sankar P.
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2015, 98 : 226 - 233
  • [32] Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds
    Condensed Matter Physics Laboratory, Department of Physics, Barkatullah University, Bhopal
    M.P. 462-026, India
    [J]. Comput Mater Sci, 1 (226-233):
  • [33] Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn2NiAl: Ab initio calculations
    El Krimi, Y.
    Masrour, R.
    [J]. MODERN PHYSICS LETTERS B, 2024, 38 (17):
  • [34] Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compound
    Mousa, Ahmad A.
    Al-Qaisi, Samah
    Abu-Jafar, Mohammed
    Al Azar, Said
    Jaradat, Raed
    Khalifeh, Jamil M.
    Ouahrani, Tarik
    Khenata, Rabah
    [J]. MATERIALS CHEMISTRY AND PHYSICS, 2020, 249
  • [35] Ab-initio calculations: structural, electronic and elastic properties of LiX2Ge (X: Rh, Cu, Ni, Pd) Heusler compounds
    Ayhan, Seyfettin
    Balci, Gulten Kavak
    [J]. MATERIALS RESEARCH EXPRESS, 2019, 6 (08):
  • [36] Ab Initio Investigation of Electronic and Optical Properties of Cu-Doped As2S3
    Dhiman, Veerpal Kaur
    Tripathi, Surya Kant
    Prakash, Satya
    [J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2023, 260 (11):
  • [37] Ab-initio Calculations of the Structural, Electronic and Optical Properties of (CdSe)2 Clusters
    Alselawe, A. I. A.
    Jumali, M. H. H.
    Gopir, G.
    Anas, M. M.
    [J]. SAINS MALAYSIANA, 2020, 49 (06): : 1451 - 1460
  • [38] AB INITIO CALCULATION OF THE ELASTIC AND OPTICAL PROPERTIES OF Al3Sc COMPOUND
    M. Song* and D.H. Xiao State Key Laboratory of Powder Metallurgy
    [J]. Acta Metallurgica Sinica(English Letters), 2007, (06) : 425 - 428
  • [39] Structural, electronic, and optical properties of ZrO2 from ab initio calculations
    Garcia, J. C.
    Scolfaro, L. M. R.
    Lino, A. T.
    Freire, V. N.
    Farias, G. A.
    Silva, C. C.
    Alves, H. W. Leite
    Rodrigues, S. C. P.
    da Silva, E. F., Jr.
    [J]. JOURNAL OF APPLIED PHYSICS, 2006, 100 (10)
  • [40] Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
    Dacal, Luis C. O.
    Cantarero, A.
    [J]. MATERIALS RESEARCH EXPRESS, 2014, 1 (01):
12345