过渡金属(Cr, Mn, Fe, Co)掺杂对TiO<sub>2</sub>磁性影响的第一性原理研究

王少霞; 赵旭才; 潘多桥; 庞国旺; 刘晨曦; 史蕾倩; 刘桂安; 雷博程; 黄以能; 张丽丽

doi:10.7498/aps.69.20200644

摘要

关于过渡金属掺杂TiO₂是否会产生室温铁磁性及其磁性的来源存在争议, 为了解决此问题, 本文采用基于密度泛函理论下的GGA+U方法对体系Ti_0.875X_0.125O₂ (X = Cr, Mn, Fe, Co)的磁学性质及光学性质进行了第一性原理的研究. 首先计算了铁磁和反铁磁的基态能量, 比较后推测出铁磁态为它们的基态; 分析能带结构发现Ti_0.875Cr_0.125O₂和Ti_0.875Mn_0.125O₂两种体系保持半导体性质, Ti_0.875Fe_0.125O₂和Ti_0.875Co_0.125O₂两种体系表现金属特性; 掺杂体系都产生了室温铁磁性, 磁性来源主要是过渡金属元素(Cr, Mn, Fe, Co)3d电子轨道诱导极化了周围的O-2p态自旋电子, 导致体系产生净磁矩而呈现铁磁性; 掺杂体系的吸收光谱均发生了红移, 有效扩展了对可见光的吸收范围.

关键词:

TiO₂ /
电子结构 /
磁性 /
光学性质

Abstract

It is still in controversy whether the transition metal doped TiO₂ will generate room temperature ferromagnetism and where its magnetism originates from. In order to solve this problem, in this paper we use the GGA+U method based on density functional theory to conduct a first-principle study of the magnetic and optical properties for each of the systems of Ti_0.875X_0.125O₂, X = Cr, Mn, Fe, Co. We calculate the ground state energy of each system, on the supposition that they are ferromagnetic or antiferromagnetic. After comparison, the ferromagnetic state is speculated to be its ground state. The binding energy and magnetism calculation results show that Ti_0.875Cr_0.125O₂ has the best stability in all doped systems, that the transition metal element doped TiO₂ system has a net magnetic moment, and that the doped systems are ferrimagnetic. In comparison, the net magnetic moment produced by Cr, Mn and Fe doped with TiO₂ are substantial, showing that these three systems have good ferromagnetic properties. The Curie temperatures of all doped systems are above room temperature, which is of great significance for the electron spin to retain the information in dilute magnetic semiconductors (DMS), and also greatly helps with the practical application of magnetic materials. The analysis of the energy band structure reveals that intrinsic TiO₂ is non ferromagnet, Ti_0.875Cr_0.125O₂ and Ti_0.875Mn_0.125O₂ maintain semiconductor properties, and Ti_0.875Fe_0.125O₂ and Ti_0.875Co_0.125O₂ exhibit metal characteristics. The doped systems produce room temperature ferromagnetism, the main magnetic source is the transition metal elements (Cr, Mn, Fe, Co) 3d electron orbit induced polarization of the surrounding O-2p state spin electrons, causing the systems to produce a net magnetic moment and be ferromagnetic. The absorption spectrum of the doped system is red-shifted, which shows that the doping causes the range of its absorption spectrum to extend to the visible range. At the same time, in all the doped systems in this article, Fe and Co doped TiO₂ have the best light absorption intensity, and the magnetic property of the Fe doped system is the strongest, which indicates that when the system is ferromagnetic, the spin up and spin down splitting will occur in the local magnetic field, which will change the electronic structure of TiO₂ and enhance its photocatalytic performance. The calculation results in this paper are of theoretical significance for preparing TiO₂ with curie temperature above room temperature by _{being doped} with transition metal elements of Cr, Mn, Fe, and Co.

Keywords:

作者及机构信息

1.
伊犁师范大学物理科学与技术分院, 新疆凝聚态相变与微结构实验室, 伊宁　835000

2.
南京大学物理学院, 固体微结构物理国家重点实验室, 南京　210093

通信作者: 张丽丽, suyi2046@sina.com

基金项目: 国家自然科学基金(批准号: 11664042)资助的课题

Authors and contacts

1.
Laboratory of Phase Transtions and Microstructures in Condensed Matter Physics of Xinjiang, College of Physical Science and Technology, Yili Normal University, Yining 835000, China

2.
National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093, China

Corresponding author: Zhang Li-Li, suyi2046@sina.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11664042)

文章全文 : translate this paragraph

参考文献

[1]	Yang K, Dai Y, Huang B 2007 J. Phys. Chem. C 111 12086 Google Scholar
[2]	Yang K, Dai Y, Huang B, Han S 2006 J. Phys. Chem. B 110 24011 Google Scholar
[3]	Gao Y, Hou Q Y, Liu Q L 2019 J. Supercond. Nov. Magn. 32 2877 Google Scholar
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[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
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[35]	Brown G F, Wu J Q 2009 Laser Photonics Rev. 3 394 Google Scholar
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[38]	赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592 Google Scholar Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 Google Scholar

施引文献

图 1 结构模型　(a) 本征TiO₂; (b) Ti_0.875X_0.125O₂ (X = Cr, Mn, Fe, Co)

Fig. 1. Structural models: (a) Pure TiO₂; (b) Ti_0.875X_0.125O₂ (X = Cr, Mn, Fe, Co).

下载: 全尺寸图片幻灯片

图 2 (a) TiO₂掺杂前后体系的结合能; (b)各掺杂TiO₂体系自旋净磁矩与自旋密度模

Fig. 2. (a) Binding energy of TiO₂ system before and after doping; (b) spin net magnetic moment and spin density mode of the doped TiO₂ system.

下载: 全尺寸图片幻灯片

图 3 本征TiO₂体系:　(a)能带图; (b)态密度图

Fig. 3. Pure TiO₂ system: (a) Band diagram; (b) state density diagram.

下载: 全尺寸图片幻灯片

图 4 Cr掺杂TiO₂体系　(a) 能带图; (b) 自旋态密度图; (c) Fermi能级附近放大图

Fig. 4. Cr-doped TiO₂ system: (a) Band diagram; (b) spin state density diagram; (c) enlarged view near Fermi level.

下载: 全尺寸图片幻灯片

图 5 Mn掺杂TiO₂体系　(a) 能带图; (b) 自旋态密度图; (c) Fermi能级附近放大图

Fig. 5. Mn-doped TiO₂ system: (a) Band diagram; (b) spin state density diagram; (c) enlarged view near Fermi level.

下载: 全尺寸图片幻灯片

图 6 Fe掺杂TiO₂体系　(a)能带图; (b)自旋态密度图

Fig. 6. Fe-doped TiO₂ system: (a) Band diagram; (b) spin state density diagram.

下载: 全尺寸图片幻灯片

图 7 Co掺杂TiO₂体系　(a) 能带图; (b) 自旋态密度图; (c) Fermi能级附近放大图

Fig. 7. Co-doped TiO₂ system: (a) Band diagram; (b) spin state density diagram; (c) enlarged view near Fermi level.

下载: 全尺寸图片幻灯片

图 8 掺杂前后TiO₂体系　(a) 吸收光谱图; (b) 可见光波长范围内的吸收光谱图

Fig. 8. TiO₂ system before and after doping: (a) Absorption spectra; (b) absorption spectra in the visible wavelength rang.

下载: 全尺寸图片幻灯片

表 1 掺杂前后体系结构参数计算结果

Table 1. Calculation results of system parameters before and after doping.

模型	E_b	E_FM/eV	E_AFM/eV	∆E/meV	2^※Integrated spin density/μ_B	2^※Integrated\|spin density\|/μ_B
TiO₂(2 × 1 × 1)	–7457.281
Ti_0.875Cr_0.125O₂	–7727.549	–20572.796	–20572.767	29	3	3.316
Ti_0.875Mn_0.125O₂	–7063.942	–18797.713	–18797.674	39	3	3.668
Ti_0.875Fe_0.125O₂	–7158.347	–19034.057	–19034.017	40	4	4.296
Ti_0.875Co_0.125O₂	–7253.848	–19269.779	–19269.689	90	1.667	2.056

下载: 导出CSV

[1]	Yang K, Dai Y, Huang B 2007 J. Phys. Chem. C 111 12086 Google Scholar
[2]	Yang K, Dai Y, Huang B, Han S 2006 J. Phys. Chem. B 110 24011 Google Scholar
[3]	Gao Y, Hou Q Y, Liu Q L 2019 J. Supercond. Nov. Magn. 32 2877 Google Scholar
[4]	Liu Y, Wei L, Zhang W, Zhang J, Han P 2013 Solid State. Commun. 164 27 Google Scholar
[5]	Yao X, Wang X, Su L, Yan H, Yao M 2011 J. Mol. Catal. A-Chem. 351 11 Google Scholar
[6]	Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S, Koinuma H 2001 Science 291 854 Google Scholar
[7]	Hoa N T Q, Huyen D N 2013 J. Mater. Sci.-Mater. El. 24 793 Google Scholar
[8]	Chanda A, Rout K, Vasundhara M, Joshi S R, Singh J 2018 RSC Adv. 8 10939 Google Scholar
[9]	Sharma S, Chaudhary S, Kashyap S C, Sharma S K 2011 J. Appl. Phys. 109 951 Google Scholar
[10]	Tao J G, Guan L X, Pan J S, Huan C H A, Wang L, Kuo J L, Zhang Z, Chai J W, Wang S J 2009 Appl. Phys. Lett. 95 062505 Google Scholar
[11]	Kim R, Cho S, Park W, Cho D, Oh S, Saint-Martin R, Berthet P, Park J, Yu J 2014 J. Phys. Condens. Matter 26 146003 Google Scholar
[12]	Xu J, Li L, Lv L, Zhang X, Chen X, Wang J, Zhang F, Zhong W, Du Y W 2009 Chin. Phys. Lett. 26 097502 Google Scholar
[13]	Wang Y, Zhang R, Li J, Li L, Lin S 2014 Nanoscale Res. Lett. 9 46 Google Scholar
[14]	Rumaiz A K, Woicik J C, Cockayne E, Lin H Y, Jaffari G H, Shah S I 2009 Appl. Phys. Lett. 95 262111 Google Scholar
[15]	Peng H, Li J, Li S, Xia J 2008 J. Phys. Condens. Matter 20 125207 Google Scholar
[16]	Fujishima A, Honda K 1972 Nature 238 37 Google Scholar
[17]	李聪, 郑友进, 付斯年, 姜宏伟, 王丹 2016 物理学报 65 037102 Google Scholar Li C, Zheng Y J, Fu S N, Jiang H W, Wang D 2016 Acta Phys. Sin. 65 037102 Google Scholar
[18]	Burdett J K, Hughbanks T, Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639 Google Scholar
[19]	张丽丽, 夏桐, 刘桂安, 雷博程, 赵旭才, 王少霞, 黄以能 2019 物理学报 68 017401 Google Scholar Zhang L L, Xia T, Liu G A, Lei B C, Zhao X C, Wang S X, Huang Y N 2019 Acta Phys. Sin. 68 017401 Google Scholar
[20]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Krist.-Cryst. Mater. 220 567 Google Scholar
[21]	Segall M D, Lindan P, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717 Google Scholar
[22]	Di Valentin C, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E 2007 Chem. Phys. 339 44 Google Scholar
[23]	Pickett W E, Erwin S C, Ethridge E C 1998 Phys. Rev. B 58 1201 Google Scholar
[24]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[25]	Morgan B J, Watson G W 2010 J. Phys. Chem. C 114 2328 Google Scholar
[26]	Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404 Google Scholar
[27]	王闯, 赵永红, 刘永 2019 物理学报 68 176301 Google Scholar Wang C, Zhao Y H, Liu Y 2019 Acta Phys. Sin. 68 176301 Google Scholar
[28]	Cheng Y C, Zhu Z Y, Mi W B, Guo Z B, Schwingenschloegl U 2013 Phys. Rev. B 87 100401 Google Scholar
[29]	Sasioglu E, Sandratskii L M, Bruno P 2004 Phys. Rev. B 70 024427 Google Scholar
[30]	Fukushima T, Sato K, Katayama-Yoshida H, Dederichs P H 2004 Jpn. J. Appl. Phys. 43 L1416 Google Scholar
[31]	Salmani E M, Laghrissi A, Lamouri R, Dehmani M, Benchafia E M, Ez-Zahraouy H, Benyoussef A 2017 Opt. Quantum Electron. 49 97 Google Scholar
[32]	Fukumura T, Kawasaki M 2013 Functional Metal Oxides: New Science and Novel Appl. (Tokyo: Weinheim, Germany) pp91−131
[33]	Roy S, Luitel H, Sanyal D 2019 Comput. Condens. Matter 18 e00349 Google Scholar
[34]	Sun J, Wang H T, He J L, Tian Y J 2005 Phys. Rev. B 71 125132 Google Scholar
[35]	Brown G F, Wu J Q 2009 Laser Photonics Rev. 3 394 Google Scholar
[36]	周诗文, 彭平, 陈文钦, 庾名槐, 郭惠, 袁珍 2019 物理学报 68 037101 Google Scholar Zhou S W, Peng P, Chen W Q, Yu M H, Guo H, Yuan Z 2019 Acta Phys.Sin. 68 037101 Google Scholar
[37]	侯清玉, 曲灵丰, 赵春旺 2016 物理学报 65 057401 Google Scholar Hou Q Y, Qu L F, Zhao C W 2016 Acta Phys. Sin. 65 057401 Google Scholar
[38]	赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592 Google Scholar Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 Google Scholar

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[19]	张学军, 高攀, 柳清菊. 氮铁共掺锐钛矿相TiO2电子结构和光学性质的第一性原理研究. 物理学报, 2010, 59(7): 4930-4938. doi: 10.7498/aps.59.4930
[20]	李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌. OsSi2电子结构和光学性质的研究. 物理学报, 2010, 59(3): 2016-2021. doi: 10.7498/aps.59.2016

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过渡金属(Cr, Mn, Fe, Co)掺杂对TiO₂磁性影响的第一性原理研究