First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states

doi:10.1088/1674-1056/21/4/047505

中国物理B ›› 2012, Vol. 21 ›› Issue (4): 47505-047505.doi: 10.1088/1674-1056/21/4/047505

路战胜¹,马东伟¹,张静²,徐国亮¹,杨宗献¹

收稿日期:2011-09-13 修回日期:2011-11-03 出版日期:2012-02-29 发布日期:2012-02-29
通讯作者: 杨宗献,yzx@henannu.edu.cn E-mail:yzx@henannu.edu.cn

First principles study of the magnetism driven by cation defects in CeO₂: the important role of O2p states

Lu Zhan-Sheng(路战胜)^a), Ma Dong-Wei(马东伟)^a), Zhang Jing(张静)^b), Xu Guo-Liang(徐国亮)^a), and Yang Zong-Xian(杨宗献)^a)†

a. College of Physics and Information Engineering and Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China;
b. School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China

Received:2011-09-13 Revised:2011-11-03 Online:2012-02-29 Published:2012-02-29
Contact: Yang Zong-Xian,yzx@henannu.edu.cn E-mail:yzx@henannu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174070, 10947001, and 11004066), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 104200510014), and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044).

摘要/Abstract

Abstract: The magnetism driven by cation defects in undoped CeO₂ bulk and thin films is studied by the density functional theory corrected for on-site Coulomb interactions (DFT+U) with U=5 eV for the Ce4f states and U=7 eV for the O2p states. It is found that the Ce vacancies can induce a magnetic moment of the ～4μ_B/supercell, which arises mainly from the 2p hole state of the nearest neighbouring O atom (～1μ_B on per oxygen) to the Ce vacancy. The effect of the methodology is investigated, indicating that U=7 eV for the O2p state is necessary to obtain the localized O2p hole state in defective ceria with cation vacancies.

Key words: magnetism, cation defect, CeO2, density functional theory

中图分类号: (Magnetic properties of thin films, surfaces, and interfaces)

75.70.-i

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.47.Pq (Other materials) 71.15.-m (Methods of electronic structure calculations)

路战胜, 马东伟, 张静, 徐国亮, 杨宗献. [J]. 中国物理B, 2012, 21(4): 47505-047505.

Lu Zhan-Sheng(路战胜), Ma Dong-Wei(马东伟), Zhang Jing(张静), Xu Guo-Liang(徐国亮), and Yang Zong-Xian(杨宗献) . First principles study of the magnetism driven by cation defects in CeO₂: the important role of O2p states[J]. Chin. Phys. B, 2012, 21(4): 47505-047505.

参考文献 40

[1]	Žutić I, Fabian J and Das Sarma S 2004 Rev. Mod. Phys. 76 323
[2]	Coey J M D, Venkatesan M and Fitzgerald C B 2005 Nat. Mater. 4 173
[3]	MacDonald A H, Schiffer P and Samarth N 2005 Nat. Mater. 4 195
[4]	Jungwirth T, Sinova J, Mavsek J, Kuvcera J and MacDonald A H 2006 Rev. Mod. Phys. 78 809
[5]	Venkatesan M, Fitzgerald C B and Coey J M D 2004 Nature 430 630
[6]	Coey J M D, Venkatesan M, Stamenov P, Fitzgerald C B and Dorneles L S 2005 Phys. Rev. B 72 024450
[7]	Coey J M D 2005 Solid State Sci. 7 660
[8]	Hong N H, Sakai J, Poirot N and Briz V 2006 Phys. Rev. B 73 132404
[9]	Sundaresan A, Bhargavi R, Rangarajan N, Siddesh U and Rao C N R 2006 Phys. Rev. B 74 161306
[10]	Fernandes V, Mossanek R J O, Schio P, Klein J J, de Oliveira A J A, Ortiz W A, Mattoso N, Varalda J, Schreiner W H, Abbate M and Mosca D H 2009 Phys. Rev. B 80 035202
[11]	Keating P R L, Scanlon D O and Watson G W 2009 J. Phys.: Condens. Matter 21 405502
[12]	Han X, Lee J and Yoo H I 2009 Phys. Rev. B 79 100403
[13]	Ge M Y, Wang H, Liu E Z, Liu J F, Jiang J Z, Li Y K, Xu Z A and Li H Y 2008 Appl. Phys. Lett. 93 062505
[14]	Liu Y, Lockman Z, Aziz A and MacManus-Driscoll J 2008 J. Phys.: Condens. Matter 20 165201
[15]	Elfimov I S, Yunoki S and Sawatzky G A 2002 Phys. Rev. Lett. 89 216403
[16]	Das Pemmaraju C and Sanvito S 2005 Phys. Rev. Lett. 94 217205
[17]	Yu B and Qiang C 2008 Phys. Status Solidi (RRL) 2 25
[18]	Wang Q, Sun Q, Chen G, Kawazoe Y and Jena P 2008 Phys. Rev. B 77 205411
[19]	Xiao Z L and Shi L B 2011 Acta Phys. Sin. 60 027502 (in Chinese)
[20]	Wang F, Pang Z, Lin L, Fang S, Dai Y and Han S 2009 Phys. Rev. B 80 144424
[21]	Zhang C W, Kao H and Dong J M 2009 Phys. Lett. A 373 2592
[22]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[23]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[24]	Kresse G and Hafner J 1994 Phys. Rev. B 49 14251
[25]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[26]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[27]	Blöchl P E 1994 Phys. Rev. B 50 17953
[28]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Yang Z, Woo T K, Baudin M and Hermansson K 2004 J. Chem. Phys. 120 7741
[30]	Nolan M, Grigoleit S, Sayle D C, Parker S C and Watson G W 2005 Surf. Sci. 576 217
[31]	Nolan M, Parker S C and Watson G W 2005 Surf. Sci. 595 223
[32]	Castleton C W M, Kullgren J and Hermansson K 2007 J. Chem. Phys. 127 244704
[33]	Nolan M and Watson G W 2005 Surf. Sci. 586 25
[34]	Nolan M and Watson G W 2006 J. Chem. Phys. 125 144701
[35]	Yeriskin I and Nolan M 2010 J. Phys.: Condens. Matter 22 135004
[36]	Yeriskin I and Nolan M 2009 J. Chem. Phys. 131 244702
[37]	Jiang Y, Adams J B, Schilfgaarde M V, Sharma R and Crozier P A 2005 Appl. Phys. Lett. 87 141917
[38]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[39]	Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354
[40]	Skorodumova N V, Simak S I, Lundqvist B I, Abrikosov I A and Johansson B 2002 Phys. Rev. Lett. 89 166601

First principles study of the magnetism driven by cation defects in CeO₂: the important role of O2p states

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 40

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuan Gao(高源), Huiping Li(李慧平), and Wenguang Zhu(朱文光). Prediction of quantum anomalous Hall effect in CrI₃/ScCl₂ bilayer heterostructure[J]. 中国物理B, 2022, 31(10): 107304-107304.
[2]	Wenqiang Wang(王文强), Gengkuan Zhu(朱耿宽), Kaiyuan Zhou(周恺元), Xiang Zhan(战翔), Zui Tao(陶醉), Qingwei Fu(付清为), Like Liang(梁力克), Zishuang Li(李子爽), Lina Chen(陈丽娜), Chunjie Yan(晏春杰), Haotian Li(李浩天), Tiejun Zhou(周铁军), and Ronghua Liu(刘荣华). Enhancement of spin-orbit torque efficiency by tailoring interfacial spin-orbit coupling in Pt-based magnetic multilayers[J]. 中国物理B, 2022, 31(9): 97504-097504.
[3]	Le Wang(王乐), Zhao-Xuan Jing(荆照轩), Ao-Ran Zhou(周傲然), and Shan-Dong Li(李山东). Ru thickness-dependent interlayer coupling and ultrahigh FMR frequency in FeCoB/Ru/FeCoB sandwich trilayers[J]. 中国物理B, 2022, 31(8): 86201-086201.
[4]	Jun Ren(任军), Junming Li(李军明), Sheng Zhang(张胜), Jun Li(李骏), Wenxia Su(苏文霞), Dunhui Wang(王敦辉), Qingqi Cao(曹庆琪), and Youwei Du(都有为). Voltage control magnetism and ferromagnetic resonance in an Fe₁₉Ni₈₁/PMN-PT heterostructure by strain[J]. 中国物理B, 2022, 31(7): 77502-077502.
[5]	Lin-Ao Huang(黄林傲), Mei-Yu Wang(王梅雨), Peng Wang(王鹏), Yuan Yuan(袁源), Ruo-Bai Liu(刘若柏), Tian-Yu Liu(刘天宇), Yu Lu(卢羽), Jia-Rui Chen(陈家瑞), Lu-Jun Wei(魏陆军), Wei Zhang(张维), Biao You(游彪), Qing-Yu Xu(徐庆宇), and Jun Du(杜军). Perpendicular magnetization and exchange bias in epitaxial NiO/[Ni/Pt]₂ multilayers[J]. 中国物理B, 2022, 31(2): 27506-027506.
[6]	Shuang-Long Yang(杨双龙), De-Zheng Yang(杨德政), Yu Miao(缪宇), Cun-Xu Gao(高存绪), and De-Sheng Xue(薛德胜). Anomalous anisotropic magnetoresistance in single-crystalline Co/SrTiO₃(001) heterostructures[J]. 中国物理B, 2021, 30(12): 127302-127302.
[7]	Qian Chen(陈倩), Weiming Lv(吕伟明), Shangkun Li(李尚坤), Wenxing Lv(吕文星), Jialin Cai(蔡佳林), Yonghui Zhu(朱永慧), Jiachen Wang(王佳晨), Rongxin Li(李荣鑫), Baoshun Zhang(张宝顺), and Zhongming Zeng(曾中明). Spin orbit torques in Pt-based heterostructures with van der Waals interface[J]. 中国物理B, 2021, 30(9): 97506-097506.
[8]	Guangyi Chen(陈光毅), Yu Zhang(张玉), Shaomian Qi(齐少勉), and Jian-Hao Chen(陈剑豪). Gate-controlled magnetic transitions in Fe₃GeTe₂ with lithium ion conducting glass substrate[J]. 中国物理B, 2021, 30(9): 97504-097504.
[9]	Hui Wang(王辉), Meng Wu(吴猛), Haiping Zhou(周海平), Bo Zhang(张博), Shixin Hu(胡世欣), Tianyong Ma(马天勇), Zhiwei Li(李志伟), Liang Qiao(乔亮), Tao Wang(王涛), and Fashen Li(李发伸). Effect of hydrogen plasma implantation on the micro-structure and magnetic properties of hcp-Co₈₀⁵⁷Fe₄Ir₁₆ thin films[J]. 中国物理B, 2021, 30(5): 57505-057505.
[10]	. [J]. 中国物理B, 2021, 30(4): 47504-.
[11]	. [J]. 中国物理B, 2021, 30(2): 28506-0.
[12]	令志斌, 张庆业, 杨成鹏, 李晓天, 梁文双, 王乙潜, 杨怀文, 孙继荣. Evolution of electrical and magnetotransport properties with lattice strain in La_0.7Sr_0.3MnO₃ film[J]. 中国物理B, 2020, 29(9): 96802-096802.
[13]	Mingtian Zheng, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada. High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)[J]. 中国物理B, 2020, 29(6): 67901-067901.
[14]	王翠玲, 张守珩, 李山东, 杜洪磊, 赵国霞, 曹德让. Improvement of high-frequency properties of Co₂FeSi Heusler films by ultrathin Ru underlayer[J]. 中国物理B, 2020, 29(4): 46202-046202.
[15]	李小丽, 许小红. Homogeneous and inhomogeneous magnetic oxide semiconductors[J]. 中国物理B, 2019, 28(9): 98506-098506.