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金红石TiO2本征缺陷磁性的第一性原理计算

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

林俏露, 李公平, 许楠楠, 刘欢, 王苍龙
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  • 基于密度泛函理论的平面波超软赝势方法模拟计算了金红石相TiO2的四种本征缺陷(氧空位、钛空位、钛间隙缺陷、氧间隙缺陷)和两种复合缺陷(氧空位与氧间隙复合缺陷、钛空位与钛间隙复合缺陷)的铁磁特性.结合态密度、电子分布及晶体结构变化分析可知,四种本征缺陷均会在系统内引入缺陷态.氧空位、钛间隙缺陷使费米面升高,引起自旋极化,引入磁矩分别为1.62 B与3.91 B;钛空位的缺陷态处于价带顶,使费米面进入价带,表现出明显的p型半导体特性,引入磁矩约为2.47 B;氧间隙缺陷引入缺陷态但仍然处于自旋对称状态,费米面略微下降;氧空位与氧间隙复合缺陷使费米面上升的程度比单个氧空位时大,模拟的超晶胞保持了氧空位的铁磁特性,大小为1.63 B;钛空位与钛间隙复合缺陷以反铁磁方式耦合,但超晶胞仍具有一定的铁磁特性.
      通信作者: 李公平, ligp@lzu.edu.cn
    • 基金项目: 国家自然科学基金(批准号:11575074,11304324)和山东大学晶体材料国家重点实验室开放基金(批准号:KF1311)资助的课题.
    [1]

    Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D 2000 Science 287 1019

    [2]

    Matsumoto Y, Murakami M, Shono T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S, Koinuma H 2001 Science 291 854

    [3]

    Higgins J S, Shinde S R, Ogale S B, Venkatesan T, Greene R L 2004 Phys. Rev. B 69 073201

    [4]

    Toyosaki H, Fukumura T, Yamada Y, Nakajima K, Chikyow T, Hasegawa T, Koinuma H, Kawasaki M 2004 Nat. Mater. 3 221

    [5]

    Chambers S A, Wang C M, Thevuthasan S, Droubay T, Mccready D E, Lea A S, Shutthanandan V, Windisch C F 2002 Thin Solid Films 418 197

    [6]

    Hong N H 2006 J. Magn. Magn. Mater. 303 338

    [7]

    Paul S, Choudhury B, Choudhury A 2014 J. Alloy. Compd. 601 201

    [8]

    Kim D H, Yang J S, Kim Y S, Kim D W, Noh T W, Bu S D, Kim Y W, Park Y D, Pearton S J, Jo Y, Park J G 2003 Appl. Phys. Lett. 83 4574

    [9]

    Kang S H, Quynh H N T, Yoon S G, Kim E T, Lee Z, Radmilovic V 2007 Appl. Phys. Lett. 90 102504

    [10]

    Shutthanandan V, Thevuthasan S, Heald S M, Droubay T, Engelhard M H, Kaspar T C, Mccready D E, Saraf L, Chambers S A, Mun B S, Hamdan N, Nachimuthu P, Taylor B, Sears R P, Sinkovic B 2004 Appl. Phys. Lett. 84 4466

    [11]

    Griffin K A, Pakhomov A B, Wang C M, Heald S M, Krishnan K M 2005 Phys. Rev. Lett. 94 157204

    [12]

    Santara B, Pal B, Giri P K 2011 J. Appl. Phys. 110 114322

    [13]

    Pereira L C J, Nunes M R, Monteiro O C, Silvestre A J 2008 Appl. Phys. Lett. 93 222502

    [14]

    Stausholm-Møller J, Kristoffersen H H, Hinnemann B, Madsen G K H, Hammer B 2010 J. Chem. Phys. 133 144708

    [15]

    Shi L B, Wang Y P 2016 J. Magn. Magn. Mater. 405 1

    [16]

    Zarhri Z, Houmad M, Ziat Y, El Rhazouani O, Slassi A, Benyoussef A, El Kenz A 2016 J. Magn. Magn. Mater. 406 212

    [17]

    Kim D, Hong J, Park Y R, Kim K J 2009 J. Phys.:Condens. Matter 21 195405

    [18]

    Máca F, Kudrnovsky J, Drchal V, Bouzerar G 2008 Appl. Phys. Lett. 92 212503

    [19]

    Yang K, Dai Y, Huang B, Feng Y P 2010 Phys. Rev. B 81 033202

    [20]

    Iddir H, Ğt S, Zapol P, Browning N D 2007 Phys. Rev. B 75 073203

    [21]

    Na Phattalung S, Smith M F, Kim K, Du M H, Wei S H, Zhang S B, Limpijumnong S 2006 Phys. Rev. B 73 125205

    [22]

    Wang M, Feng M, Zuo X 2014 Appl. Surf. Sci. 292 475

    [23]

    Peng H 2008 Phys. Lett. A 372 1527

    [24]

    Mattioli G, Alippi P, Filippone F, Caminiti R, Amore Bonapasta A 2010 J. Phys. Chem. C 114 21694

    [25]

    Diebold U 2003 Surf. Sci. Rep. 48 53

    [26]

    de Graef M, Mchenry M E 2007 Structure of Materials:An Introduction to Crystallography, Diffraction and Symmetry (Cambridge:Cambridge University Press) p363

    [27]

    Santara B, Giri P K, Imakite K, Fujii M 2014 J. Phys. D:Appl. Phys. 47 215302

    [28]

    Morgan B J, Watson G W 2010 J. Phys. Chem. C 114 2321

    [29]

    Fakhim Lamrani A, Belaiche M, Benyoussef A, El Kenz A, Saidi E H 2010 J. Magn. Magn. Mater. 322 454

    [30]

    Lee H Y, Clark S J, Robertson J 2012 Phys. Rev. B 86 075209

    [31]

    Nolan M, Elliott S D, Mulley J S, Bennett R A, Basham M, Mulheran P 2008 Phys. Rev. B 77 235424

    [32]

    Henderson M A, Epling W S, Peden C H F, Perkins C L 2003 J. Phys. Chem. B 107 534

    [33]

    Yang S, Halliburton L E, Manivannan A, Bunton P H, Baker D B, Klemm M, Horn S, Fujishima A 2009 Appl. Phys. Lett. 94 162114

    [34]

    Santara B, Giri P K, Imakita K, Fujii M 2013 Nanoscale 5 5476

    [35]

    Yosida K 1998 Theory of Magnetism (Berlin:Springer-Verlag) pp87-89

    [36]

    Zhao L, Park S G, Magyari Köpe B, Nishi Y 2013 Math. Comput. Model. 58 275

    [37]

    Zhang Y, Qi Y Y, Hu Y H, Liang P 2013 Chin. Phys. B 22 127101

    [38]

    Rumaiz A K, Ali B, Ceylan A, Boggs M, Beebe T, Shah S I 2007 Solid State Commun. 144 334

    [39]

    Coey J M D, Stamenov P, Gunning R D, Venkatesan M, Paul K 2010 New J. Phys. 12 053025

    [40]

    Finazzi E, Di Valentin C, Pacchioni G 2009 J. Phys. Chem. C 113 3382

    [41]

    Lany S, Zunger A 2009 Phys. Rev. B 80 085202

    [42]

    Kamisaka H, Yamashita K 2011 J. Phys. Chem. C 115 8265

    [43]

    Mulheran P A, Nolan M, Browne C S, Basham M, Sanville E, Bennett R A 2010 Phys. Chem. Chem. Phys. 12 9763

    [44]

    Koudriachova M 2007 Phys. Status Solidi C 4 1205

    [45]

    Zhou S, Čžmár E, Potzger K, Krause M, Talut G, Helm M, Fassbender J, Zvyagin S A, Wosnitza J, Schmidt H 2009 Phys. Rev. B 79 113201

    [46]

    Lai L L, Wu J M 2015 Ceram. Int. 41 12317

    [47]

    Buchholz D B, Chang R P H, Song J Y, Ketterson J B 2005 Appl. Phys. Lett. 87 082504

    [48]

    Ye L H, Freeman A J, Delley B 2006 Phys. Rev. B 73 033203

  • [1]

    Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D 2000 Science 287 1019

    [2]

    Matsumoto Y, Murakami M, Shono T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S, Koinuma H 2001 Science 291 854

    [3]

    Higgins J S, Shinde S R, Ogale S B, Venkatesan T, Greene R L 2004 Phys. Rev. B 69 073201

    [4]

    Toyosaki H, Fukumura T, Yamada Y, Nakajima K, Chikyow T, Hasegawa T, Koinuma H, Kawasaki M 2004 Nat. Mater. 3 221

    [5]

    Chambers S A, Wang C M, Thevuthasan S, Droubay T, Mccready D E, Lea A S, Shutthanandan V, Windisch C F 2002 Thin Solid Films 418 197

    [6]

    Hong N H 2006 J. Magn. Magn. Mater. 303 338

    [7]

    Paul S, Choudhury B, Choudhury A 2014 J. Alloy. Compd. 601 201

    [8]

    Kim D H, Yang J S, Kim Y S, Kim D W, Noh T W, Bu S D, Kim Y W, Park Y D, Pearton S J, Jo Y, Park J G 2003 Appl. Phys. Lett. 83 4574

    [9]

    Kang S H, Quynh H N T, Yoon S G, Kim E T, Lee Z, Radmilovic V 2007 Appl. Phys. Lett. 90 102504

    [10]

    Shutthanandan V, Thevuthasan S, Heald S M, Droubay T, Engelhard M H, Kaspar T C, Mccready D E, Saraf L, Chambers S A, Mun B S, Hamdan N, Nachimuthu P, Taylor B, Sears R P, Sinkovic B 2004 Appl. Phys. Lett. 84 4466

    [11]

    Griffin K A, Pakhomov A B, Wang C M, Heald S M, Krishnan K M 2005 Phys. Rev. Lett. 94 157204

    [12]

    Santara B, Pal B, Giri P K 2011 J. Appl. Phys. 110 114322

    [13]

    Pereira L C J, Nunes M R, Monteiro O C, Silvestre A J 2008 Appl. Phys. Lett. 93 222502

    [14]

    Stausholm-Møller J, Kristoffersen H H, Hinnemann B, Madsen G K H, Hammer B 2010 J. Chem. Phys. 133 144708

    [15]

    Shi L B, Wang Y P 2016 J. Magn. Magn. Mater. 405 1

    [16]

    Zarhri Z, Houmad M, Ziat Y, El Rhazouani O, Slassi A, Benyoussef A, El Kenz A 2016 J. Magn. Magn. Mater. 406 212

    [17]

    Kim D, Hong J, Park Y R, Kim K J 2009 J. Phys.:Condens. Matter 21 195405

    [18]

    Máca F, Kudrnovsky J, Drchal V, Bouzerar G 2008 Appl. Phys. Lett. 92 212503

    [19]

    Yang K, Dai Y, Huang B, Feng Y P 2010 Phys. Rev. B 81 033202

    [20]

    Iddir H, Ğt S, Zapol P, Browning N D 2007 Phys. Rev. B 75 073203

    [21]

    Na Phattalung S, Smith M F, Kim K, Du M H, Wei S H, Zhang S B, Limpijumnong S 2006 Phys. Rev. B 73 125205

    [22]

    Wang M, Feng M, Zuo X 2014 Appl. Surf. Sci. 292 475

    [23]

    Peng H 2008 Phys. Lett. A 372 1527

    [24]

    Mattioli G, Alippi P, Filippone F, Caminiti R, Amore Bonapasta A 2010 J. Phys. Chem. C 114 21694

    [25]

    Diebold U 2003 Surf. Sci. Rep. 48 53

    [26]

    de Graef M, Mchenry M E 2007 Structure of Materials:An Introduction to Crystallography, Diffraction and Symmetry (Cambridge:Cambridge University Press) p363

    [27]

    Santara B, Giri P K, Imakite K, Fujii M 2014 J. Phys. D:Appl. Phys. 47 215302

    [28]

    Morgan B J, Watson G W 2010 J. Phys. Chem. C 114 2321

    [29]

    Fakhim Lamrani A, Belaiche M, Benyoussef A, El Kenz A, Saidi E H 2010 J. Magn. Magn. Mater. 322 454

    [30]

    Lee H Y, Clark S J, Robertson J 2012 Phys. Rev. B 86 075209

    [31]

    Nolan M, Elliott S D, Mulley J S, Bennett R A, Basham M, Mulheran P 2008 Phys. Rev. B 77 235424

    [32]

    Henderson M A, Epling W S, Peden C H F, Perkins C L 2003 J. Phys. Chem. B 107 534

    [33]

    Yang S, Halliburton L E, Manivannan A, Bunton P H, Baker D B, Klemm M, Horn S, Fujishima A 2009 Appl. Phys. Lett. 94 162114

    [34]

    Santara B, Giri P K, Imakita K, Fujii M 2013 Nanoscale 5 5476

    [35]

    Yosida K 1998 Theory of Magnetism (Berlin:Springer-Verlag) pp87-89

    [36]

    Zhao L, Park S G, Magyari Köpe B, Nishi Y 2013 Math. Comput. Model. 58 275

    [37]

    Zhang Y, Qi Y Y, Hu Y H, Liang P 2013 Chin. Phys. B 22 127101

    [38]

    Rumaiz A K, Ali B, Ceylan A, Boggs M, Beebe T, Shah S I 2007 Solid State Commun. 144 334

    [39]

    Coey J M D, Stamenov P, Gunning R D, Venkatesan M, Paul K 2010 New J. Phys. 12 053025

    [40]

    Finazzi E, Di Valentin C, Pacchioni G 2009 J. Phys. Chem. C 113 3382

    [41]

    Lany S, Zunger A 2009 Phys. Rev. B 80 085202

    [42]

    Kamisaka H, Yamashita K 2011 J. Phys. Chem. C 115 8265

    [43]

    Mulheran P A, Nolan M, Browne C S, Basham M, Sanville E, Bennett R A 2010 Phys. Chem. Chem. Phys. 12 9763

    [44]

    Koudriachova M 2007 Phys. Status Solidi C 4 1205

    [45]

    Zhou S, Čžmár E, Potzger K, Krause M, Talut G, Helm M, Fassbender J, Zvyagin S A, Wosnitza J, Schmidt H 2009 Phys. Rev. B 79 113201

    [46]

    Lai L L, Wu J M 2015 Ceram. Int. 41 12317

    [47]

    Buchholz D B, Chang R P H, Song J Y, Ketterson J B 2005 Appl. Phys. Lett. 87 082504

    [48]

    Ye L H, Freeman A J, Delley B 2006 Phys. Rev. B 73 033203

  • 引用本文:
    Citation:
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出版历程
  • 收稿日期:  2016-09-02
  • 修回日期:  2016-10-12
  • 刊出日期:  2017-02-05

金红石TiO2本征缺陷磁性的第一性原理计算

  • 1. 兰州大学核科学与技术学院, 兰州 730000;
  • 2. 中国科学院近代物理研究所, 兰州 730000
  • 通信作者: 李公平, ligp@lzu.edu.cn
    基金项目: 

    国家自然科学基金(批准号:11575074,11304324)和山东大学晶体材料国家重点实验室开放基金(批准号:KF1311)资助的课题.

摘要: 基于密度泛函理论的平面波超软赝势方法模拟计算了金红石相TiO2的四种本征缺陷(氧空位、钛空位、钛间隙缺陷、氧间隙缺陷)和两种复合缺陷(氧空位与氧间隙复合缺陷、钛空位与钛间隙复合缺陷)的铁磁特性.结合态密度、电子分布及晶体结构变化分析可知,四种本征缺陷均会在系统内引入缺陷态.氧空位、钛间隙缺陷使费米面升高,引起自旋极化,引入磁矩分别为1.62 B与3.91 B;钛空位的缺陷态处于价带顶,使费米面进入价带,表现出明显的p型半导体特性,引入磁矩约为2.47 B;氧间隙缺陷引入缺陷态但仍然处于自旋对称状态,费米面略微下降;氧空位与氧间隙复合缺陷使费米面上升的程度比单个氧空位时大,模拟的超晶胞保持了氧空位的铁磁特性,大小为1.63 B;钛空位与钛间隙复合缺陷以反铁磁方式耦合,但超晶胞仍具有一定的铁磁特性.

English Abstract

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