Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides

Bakhtiar, Syed Ul Hasnain1,2,3; Ai, Pu1,2,3; Dong, Wen1,2,3; Ma, Qi1,2,3; Zhao, Junlei2,3,4; Shi, Guanqun1,2,3; Yan, Fengjun1,2,3; Miao, Ling1,2,3; Zhang, Guangzu1,2,3; Jiang, Shenglin1,2,3; Luo, Wei1,2,3; Hua, Mengyuan4; Fu, Qiuyun1,2,3,5

2023-11-17

10.1021/acs.jpcc.3c06278

JOURNAL OF PHYSICAL CHEMISTRY C   影响因子和分区

1932-7447

1932-7455

Above room temperature T-c, magnetism is becoming viable in diluted magnetic semiconductors, which show different magnetic orders, depending on the dopant type and their fabrication method. However, how the defects can influence the magnetic properties remains unclear at the atomic level. In this article, by taking the Co-doped tetragonal MO2 (t-MO2, M = Ti, Sn, Hf, and Zr) as an example, the density functional theory-based investigations show that the magnetic order is mainly decided by the defect clustering effect, following a "defect-distance-based" defect correlation principle. It is found that the distance between two defects (Co-Co) leads to an alteration of magnetic order, where SnO2 and ZrO2 show antiferromagnetic (AFM) behavior when the nearest Co-Co distance lies within one octahedron, while a larger distance gives rise to the ferromagnetic (FM) state. In contrast, TiO2 exhibits an AFM state at the neighboring Co-Co configuration with the nearest Co-Co distance larger than one octahedra, while HfO2 showed an opposite trend as that of TiO2. Furthermore, the position of oxygen vacancies mainly affects the magnitude of magnetization instead of magnetic order. We believe this work would significantly advances the understanding of defect chemistry and condensed matter physics related to diluted FM-AFM systems.

SCI ; EI

英语

其他

Huazhong University of Science and Technology["61971459","52202134"] ; National Natural Science Foundation of China[2021YFA1202100] ; National Key Research and Development Plan["JCYJ20190809095009521","2021"] ; Shenzhen Technology Plan[5003182109] ; Independent Innovation Fund-New Teacher Research Starting Fund of Huazhong University of Science and Technology[2019CFA004]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:001111722600001

AMER CHEMICAL SOC

20234915186487

Binary alloys ; Defects ; Density functional theory ; Ferromagnetism ; Hafnium oxides ; Magnetic semiconductors ; Zirconia

Magnetism: Basic Concepts and Phenomena:701.2 ; Magnetic Materials:708.4 ; Semiconducting Materials:712.1 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Materials Science:951

Web of Science

1.Huazhong Univ Sci & Technol, Sch Opt & Electron informat, Wuhan 430074, Peoples R China
2.Huazhong Univ Sci & Technol, Engn Res Ctr, Wuhan 430074, Peoples R China
3.Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect & Opt Valley Lab, Wuhan 430074, Peoples R China
4.Southern Univ Sci & Technol, Dept Elect & Elect Engn, Shenzhen 518055, Peoples R China
5.Shenzhen Huazhong Univ Sci, Technol Res Inst, Shenzhen 518000, Peoples R China

Bakhtiar, Syed Ul Hasnain,Ai, Pu,Dong, Wen,et al. Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2023,127(47).

Bakhtiar, Syed Ul Hasnain.,Ai, Pu.,Dong, Wen.,Ma, Qi.,Zhao, Junlei.,...&Fu, Qiuyun.(2023).Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides.JOURNAL OF PHYSICAL CHEMISTRY C,127(47).

Bakhtiar, Syed Ul Hasnain,et al."Decisive Role of the Defect-Clustering Effect in the Variation of Magnetic Order in Diluted Magnetic Binary Metal Oxides".JOURNAL OF PHYSICAL CHEMISTRY C 127.47(2023).