利用第一性原理研究Ni掺杂ZnO铁磁性起源

肖振林; 史力斌

doi:10.7498/aps.60.027502

摘要

采用基于密度泛函理论和局域密度近似的第一性原理分析了Ni掺杂ZnO磁性质.文中计算了8个不同几何结构的铁磁(FM)和反铁磁耦合能量,结果表明FM耦合更稳定.态密度结果显示Ni 3d 与O 2p发生杂化,导致费米能级附近电子态自旋极化.文中也分析了O空位对Ni掺杂ZnO铁磁性质的影响,O空位通过诱导电子调节FM耦合,从而稳定Ni掺杂ZnO铁磁性质,其强度足以引发室温铁磁性.通过Ni 3d能级耦合具体分析了Ni 掺杂ZnO铁磁性起源.另外,也分析了晶格应变对Ni掺杂ZnO FM耦合的影响.

关键词:

第一性原理 /
半导体 /
铁磁性 /
缺陷

Abstract

Theoretical calculation based on density functional theory (DFT) and local density approximation (LDA) has been carried out to study the magnetic properties of Ni doped ZnO. The results show that ferromagnetism (FM) coupling between Ni atoms is more stable for 8 geometrically distinct configurations. The results from density of states show that O 2p hybridizes with Ni 3d, which results in electronic states spin polarization at the Fermi energy. Moreover, the effect of oxygen vacancy on FM properties of Ni doped ZnO has also been investigated. It was found that FM coupling is enhanced in the presence of oxygen vacancy, which is strong enough to lead to electron-mediated ferromagnetism at room temperature. In addition, the origin of the FM state in Ni doped ZnO has also been discussed by analyzing the coupling of Ni 3d levels. We also analyzed the strain effect on FM properties of Ni doped ZnO.

Keywords:

作者及机构信息

肖振林¹,
史力斌²

(1)渤海大学化学化工学院,锦州 121013; (2)渤海大学物理系,锦州 121013

Authors and contacts

Shi Li-Bin¹,
Xiao Zhen-Lin²

(1)Department of Physics, Bohai University, Jinzhou 121013, China; (2)School of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121013, China

参考文献

[1]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[2]	Schallenberg T, Munekata H 2006 Appl. Phys. Lett. 89 042507
[3]	Nazmul A M, Sugahara S, Tanaka M 2003 Phys. Rev. B 67 241308
[4]	Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520(in Chinese)[段满益、徐明、周海平、陈青云、胡志刚、董成军2008 57 6520 ]
[5]	Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌、周勋、徐名、丁迎春、段满益、令狐荣锋、祝文军2007 56 3440 ]
[6]	Shi L B, Kang L, Jin J W, Chi F 2009 Chin. Phys. B 18 4418
[7]	Cheng X W, Li X, Gao Y L, Yu Z, Long X, Liu Y 2009 Acta Phys. Sin. 58 2018 (in Chinese) [程兴旺、李祥、高院玲、于宙、龙雪、刘颖 2009 58 2018]
[8]	Wang Q, Sun Q, Jena P, Kawazoe Y 2009 Phys. Rev. B 79 115407
[9]	Dietl T, Ohno H, Matsukura F, Ciber J, Ferrand D 2000 Science 287 1019
[10]	Wakano T, Fujimura N, Morinaga Y, Abe N, Ashida A, Ito T 2001 Physica C 10 260
[11]	Yin Z, Chen N, Yang F, Song S, Chai C, Zhong J, Qian H, Ibrahim K 2005 Solid State Commun. 135 430
[12]	Snure M, Kumar D, Tiwari A 2009 Appl. Phys. Lett. 94 012510
[13]	Zhou S, Potzger K, Kuepper K 2008 J. Appl. Phys. 103 043901
[14]	Dana A S, Kevin R K, Daniel R G 2004 Appl. Phys. Lett. 85 1395
[15]	Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L, Ye H 2010 Chin. Phys. B 19 056104
[16]	Zhou S, Potzger K, Zhang G, Eichhorn F, Skorupa W, Helm M, Fassbender J 2006 J. Appl. Phys. 100 114304
[17]	Yang Y, Qi J, Zhang Y, Liao Q, Tang L, Qin Z 2008 Appl. Phys. Lett. 92 183117
[18]	Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[19]	Meyer B, Marx D 2003 Phys. Rev. B 67 035403
[20]	Priya G, Nicola A S 2006 Phys. Rev. B 74 094418
[21]	Yu W, Yang L H, Teng X Y, Zhang J C, Zhang Z C, Zhang L, Fu G S 2008 J. Appl. Phys. 103 093901
[22]	Hernandez R G, Perez W L, Rodriguez M J A 2009 J. Magn. Magn. Mater. 321 2547
[23]	Kan E J, Yuan L F, Yang J 2007 J. Appl. Phys. 102 033915
[24]	Kittilstved K R, Schwartz D A, Tuan A C, Heald S M, Chambers S A, Gamelin D R 2006 Phys. Rev. Lett. 97 037203
[25]	Biegger E, Fonin M, Rüdiger U, Janpen N, Beyer M, Thomay T, Bratschitsch R, Dedkov Y S 2007 J. Appl. Phys. 101 07390
[26]	Wang H, Chen Y, Wang H B, Zhang C, Yang F J, Duan J X, Yang C P 2007 Appl. Phys. Lett. 90 052505
[27]	Walsh A, Silva J L F, Wei S H 2008 Phys. Rev. Lett. 100 256401
[28]	Yakunin A M, Silov A Y, Koenraad P M, Tang J M 2007 Nat. Mater. 6 512
[29]	Li Y F, Yao B, Lu Y M, Cong C X, Zhang Z Z, Gai Y Q, Zheng C J 2007 Appl. Phys. Lett. 91 021915
[30]	Liu X J, Song C, Zeng F, Pan F, He B, Yan W S 2008 J. Appl. Phys. 103 093911

施引文献

[1]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[2]	Schallenberg T, Munekata H 2006 Appl. Phys. Lett. 89 042507
[3]	Nazmul A M, Sugahara S, Tanaka M 2003 Phys. Rev. B 67 241308
[4]	Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520(in Chinese)[段满益、徐明、周海平、陈青云、胡志刚、董成军2008 57 6520 ]
[5]	Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌、周勋、徐名、丁迎春、段满益、令狐荣锋、祝文军2007 56 3440 ]
[6]	Shi L B, Kang L, Jin J W, Chi F 2009 Chin. Phys. B 18 4418
[7]	Cheng X W, Li X, Gao Y L, Yu Z, Long X, Liu Y 2009 Acta Phys. Sin. 58 2018 (in Chinese) [程兴旺、李祥、高院玲、于宙、龙雪、刘颖 2009 58 2018]
[8]	Wang Q, Sun Q, Jena P, Kawazoe Y 2009 Phys. Rev. B 79 115407
[9]	Dietl T, Ohno H, Matsukura F, Ciber J, Ferrand D 2000 Science 287 1019
[10]	Wakano T, Fujimura N, Morinaga Y, Abe N, Ashida A, Ito T 2001 Physica C 10 260
[11]	Yin Z, Chen N, Yang F, Song S, Chai C, Zhong J, Qian H, Ibrahim K 2005 Solid State Commun. 135 430
[12]	Snure M, Kumar D, Tiwari A 2009 Appl. Phys. Lett. 94 012510
[13]	Zhou S, Potzger K, Kuepper K 2008 J. Appl. Phys. 103 043901
[14]	Dana A S, Kevin R K, Daniel R G 2004 Appl. Phys. Lett. 85 1395
[15]	Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L, Ye H 2010 Chin. Phys. B 19 056104
[16]	Zhou S, Potzger K, Zhang G, Eichhorn F, Skorupa W, Helm M, Fassbender J 2006 J. Appl. Phys. 100 114304
[17]	Yang Y, Qi J, Zhang Y, Liao Q, Tang L, Qin Z 2008 Appl. Phys. Lett. 92 183117
[18]	Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[19]	Meyer B, Marx D 2003 Phys. Rev. B 67 035403
[20]	Priya G, Nicola A S 2006 Phys. Rev. B 74 094418
[21]	Yu W, Yang L H, Teng X Y, Zhang J C, Zhang Z C, Zhang L, Fu G S 2008 J. Appl. Phys. 103 093901
[22]	Hernandez R G, Perez W L, Rodriguez M J A 2009 J. Magn. Magn. Mater. 321 2547
[23]	Kan E J, Yuan L F, Yang J 2007 J. Appl. Phys. 102 033915
[24]	Kittilstved K R, Schwartz D A, Tuan A C, Heald S M, Chambers S A, Gamelin D R 2006 Phys. Rev. Lett. 97 037203
[25]	Biegger E, Fonin M, Rüdiger U, Janpen N, Beyer M, Thomay T, Bratschitsch R, Dedkov Y S 2007 J. Appl. Phys. 101 07390
[26]	Wang H, Chen Y, Wang H B, Zhang C, Yang F J, Duan J X, Yang C P 2007 Appl. Phys. Lett. 90 052505
[27]	Walsh A, Silva J L F, Wei S H 2008 Phys. Rev. Lett. 100 256401
[28]	Yakunin A M, Silov A Y, Koenraad P M, Tang J M 2007 Nat. Mater. 6 512
[29]	Li Y F, Yao B, Lu Y M, Cong C X, Zhang Z Z, Gai Y Q, Zheng C J 2007 Appl. Phys. Lett. 91 021915
[30]	Liu X J, Song C, Zeng F, Pan F, He B, Yan W S 2008 J. Appl. Phys. 103 093911

[1]	王凯悦, 郭睿昂, 王宏兴. 金刚石氮-空位缺陷发光的温度依赖性. , 2020, 69(12): 127802. doi: 10.7498/aps.69.20200395
[2]	尹媛, 李玲, 尹万健. 太阳能电池材料缺陷的理论与计算研究. , 2020, 69(17): 177101. doi: 10.7498/aps.69.20200656
[3]	姚仲瑜, 孙丽, 潘孟美, 孙书娟, 刘汉军. 第一性原理研究half-Heusler合金VLiBi和CrLiBi的半金属铁磁性. , 2018, 67(21): 217501. doi: 10.7498/aps.67.20181129
[4]	林俏露, 李公平, 许楠楠, 刘欢, 王苍龙. 金红石TiO2本征缺陷磁性的第一性原理计算. , 2017, 66(3): 037101. doi: 10.7498/aps.66.037101
[5]	潘凤春, 徐佳楠, 杨花, 林雪玲, 陈焕铭. 非掺杂锐钛矿相TiO2铁磁性的第一性原理研究. , 2017, 66(5): 056101. doi: 10.7498/aps.66.056101
[6]	杨义斌, 龚宇, 刘才林, 罗阳明, 陈平. 缺陷态对Y掺杂BaZrO3的质子导电性的影响. , 2016, 65(6): 066701. doi: 10.7498/aps.65.066701
[7]	赵翠莲, 甄聪棉, 马丽, 潘成福, 侯登录. Ge纳米结构的形貌与铁磁性研究. , 2013, 62(3): 037502. doi: 10.7498/aps.62.037502
[8]	吴孔平, 顾书林, 朱顺明, 黄友锐, 周孟然. 非故意掺杂碳对ZnMnO:N磁性影响的实验与理论研究. , 2012, 61(5): 057503. doi: 10.7498/aps.61.057503
[9]	李明标, 张天羡, 史力斌. 氮掺杂(1120) ZnO 薄膜磁性质研究. , 2011, 60(9): 097504. doi: 10.7498/aps.60.097504
[10]	梁志鹏, 董正超. 半导体/磁性d波超导隧道结中的散粒噪声. , 2010, 59(2): 1288-1293. doi: 10.7498/aps.59.1288
[11]	刘柏年, 马颖, 周益春. 四方相BaTiO3缺陷性质的第一性原理计算. , 2010, 59(5): 3377-3383. doi: 10.7498/aps.59.3377
[12]	张浩, 赵建林, 张晓娟. 带缺陷结构的二维磁性光子晶体的数值模拟分析. , 2009, 58(5): 3532-3537. doi: 10.7498/aps.58.3532
[13]	程兴旺, 李祥, 高院玲, 于宙, 龙雪, 刘颖. Co掺杂的ZnO室温铁磁半导体材料制备与磁性和光学特性研究. , 2009, 58(3): 2018-2022. doi: 10.7498/aps.58.2018
[14]	林竹, 郭志友, 毕艳军, 董玉成. Cu掺杂的AlN铁磁性和光学性质的第一性原理研究. , 2009, 58(3): 1917-1923. doi: 10.7498/aps.58.1917
[15]	王海云, 翁惠民, Ling C. C.. GaN/SiC异质结的慢正电子研究. , 2008, 57(9): 5906-5910. doi: 10.7498/aps.57.5906
[16]	于宙, 李祥, 龙雪, 程兴旺, 王晶云, 刘颖, 曹茂盛, 王富耻. Mn掺杂ZnO稀磁半导体材料的制备和磁性研究. , 2008, 57(7): 4539-4544. doi: 10.7498/aps.57.4539
[17]	金年庆, 滕玉永, 顾斌, 曾祥华. 稀有气体原子注入缺陷性纳米碳管的分子动力学模拟. , 2007, 56(3): 1494-1498. doi: 10.7498/aps.56.1494
[18]	匡安龙, 刘兴翀, 路忠林, 任尚坤, 刘存业, 张凤鸣, 都有为. 稀释磁性半导体Sn1-xMnxO2的室温铁磁性. , 2005, 54(6): 2934-2937. doi: 10.7498/aps.54.2934
[19]	于天宝, 刘念华. 光脉冲通过含有色散与增益型缺陷的一维光子晶体的传播. , 2004, 53(9): 3049-3053. doi: 10.7498/aps.53.3049
[20]	潘必才. 包含键环境修正的硅氢紧束缚势模型. , 2001, 50(2): 268-272. doi: 10.7498/aps.50.268

计量

文章访问数: 9192
PDF下载量: 1148
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板