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

共 50 条

[41] Ab initio calculations of structural, elastic and electronic properties of Li2O2
Wu, H.
Zhang, H.
Cheng, X.
Cai, L.
[J]. PHILOSOPHICAL MAGAZINE, 2007, 87 (23) : 3373 - 3383
[42] Ab initio study on structural, elastic, electronic and optical properties of cuprate based superconductor
Chowdhury, Uttam Kumar
Rahman, Md. Atikur
Rahman, Md. Afjalur
Bhuiyan, M. T. H.
Ali, Md. Lokman
[J]. COGENT PHYSICS, 2016, 3
[43] Ab initio calculations of the elastic,electronic,optical,and vibrational properties of PdGa compound under pressure
H. Koc
A. Yildirim
E. Deligoz
[J]. Chinese Physics B, 2012, 21 (09) : 422 - 429
[44] Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
Koc, H.
Yildirim, A.
Deligoz, E.
[J]. CHINESE PHYSICS B, 2012, 21 (09)
[45] An Ab-initio study of structural, elastic, electronic and thermodynamic properties of triclinic Cu7In3
Yu, Ching-Feng
Cheng, Hsien-Chie
Chen, Wen-Hwa
[J]. MATERIALS CHEMISTRY AND PHYSICS, 2016, 174 : 70 - 80
[46] Structural, electronic, and magnetic properties of Mn-doped Ge nanowires by ab initio calculations
Arantes, J. T.
da Silva, Antonio J. R.
Fazzio, A.
[J]. PHYSICAL REVIEW B, 2007, 75 (11):
[47] Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations
Benrekia, A. R.
Benkhettou, N.
Nassour, A.
Driz, M.
Sahnoun, M.
Lebegue, S.
[J]. PHYSICA B-CONDENSED MATTER, 2012, 407 (13) : 2632 - 2636
[48] Effects of uniaxial strain on structural, electronic, and optical properties of LiNbO3: Ab-initio calculations
Brahim, I. Ait
Bekkioui, N.
Tahiri, M.
Ez-Zahraouy, H.
[J]. COMPUTATIONAL CONDENSED MATTER, 2022, 33
[49] Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study
Raúl Arturo Espejel-Morales
Sinhué López-Moreno
Alipio Gustavo Calles
Jose Luis Morán-López
[J]. The European Physical Journal D, 2013, 67
[50] Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study
Arturo Espejel-Morales, Raul
Lopez-Moreno, Sinhue
Gustavo Calles, Alipio
Luis Moran-Lopez, Jose
[J]. EUROPEAN PHYSICAL JOURNAL D, 2013, 67 (08):

← 1 2 3 4 5 →