Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS

doi:10.1088/1674-1056/aba2e6

中国物理B ›› 2020, Vol. 29 ›› Issue (11): 117502-.doi: 10.1088/1674-1056/aba2e6

Zhongqiang Suo(索忠强)¹, Jianfeng Dai(戴剑锋)¹^,²^,†(), Shanshan Gao(高姗姗)¹, Haoran Gao(高浩然)¹

收稿日期:2020-05-13 修回日期:2020-07-02 接受日期:2020-07-06 出版日期:2020-11-05 发布日期:2020-11-03

Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS

Zhongqiang Suo(索忠强)¹, Jianfeng Dai(戴剑锋)^{1,2, †}, Shanshan Gao(高姗姗)¹, and Haoran Gao(高浩然)¹$

1 School of Science, Lanzhou University of Technology, Lanzhou 730050, China
2 State Key Laboratory of Advanced Processing and Recycling of Nanoferrous Metals, Lanzhou 730050, China

Received:2020-05-13 Revised:2020-07-02 Accepted:2020-07-06 Online:2020-11-05 Published:2020-11-03
Contact: ^†Corresponding author. E-mail: daijf@lut.cn

摘要/Abstract

Abstract:

The influence of transition metals (Sc, Ti, V, Cr, and Mn) doping at different distances on the magnetism of CdS is studied by using generalized gradient approximation combined with Hubbard U in the VASP package. The results show that the doping systems are more stable, easy to form, and the wurtzite structure of CdS is not changed. It is found that the systems are antiferromagnetic (AFM) when nearest neighbor doping, which is attributed to the direct charge transfers between two impurity ions. The systems are ferromagnetic (FM) when the doping distance increases further, since the double exchange interactions are observed among the 3d orbital of the transition metal, the Cd-5s and the S-3p orbitals are at conduction band minimum. We also found that the total magnetic moment of each ferromagnetic system increases with the order of SC to Mn-doping, the spin polarizability of Cr-doping system is 100%. The estimated Curie temperature indicates that the Cr- and Mn-doped CdS in this paper can achieve room-temperature ferromagnetic characteristics, especially the Cr doping is the most prominent. And TM-doping does not destroy the semiconductor characteristics of the system. Therefore, the TM-doped CdS can be used as an ideal dilute magnetic semiconductor functional material.

Key words: transition metals doping, electronic structure, magnetism, CdS, Curie temperature

Zhongqiang Suo(索忠强), Jianfeng Dai(戴剑锋), Shanshan Gao(高姗姗), Haoran Gao(高浩然). [J]. 中国物理B, 2020, 29(11): 117502-.

Zhongqiang Suo(索忠强), Jianfeng Dai(戴剑锋), Shanshan Gao(高姗姗), and Haoran Gao(高浩然)$. Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS[J]. Chin. Phys. B, 2020, 29(11): 117502-.

Structure	Mag/μ_B	TM1/μ_B	TM2/μ_B
Sc₁	0.938	0.301	0.272
Sc₂	0.891	0.257	0.257
Sc₃	0	0.160	−0.159
Sc₄	0	0.216	−0.216
Ti₁	0	1.238	1.239
Ti₂	−3.989	1.466	1.466
Ti₃	3.996	1.492	1.482
Ti₄	3.987	1.487	1.487
V₁	0	2.436	−2.437
V₂	5.950	2.410	2.410
V₃	5.949	2.427	2.416
V₄	5.859	2.443	2.443
Cr₁	0	3.442	−3.442
Cr₂	8.004	3.478	3.479
Cr₃	7.996	3.485	3.465
Cr₄	7.999	3.489	3.487
Mn₁	0	4.190	−4.189
Mn₂	10.000	4.157	4.227
Mn₃	9.998	4.166	4.164
Mn₄	9.912	4.174	4.174

System	J_dd/meV	N_sd/eV	N_pd/eV	Δ E/meV	Coupling	T_c/K
Sc₁	21.16	0.78	0.11	38.47	FM	297
Sc₂	2.61	0.64	0.21	4.39	FM	34
Sc₃	–	–	–	−7.47	AFM	–
Sc₄	–	–	–	−17.22	AFM	–
Ti₁	–	–	–	−4.18	AFM	–
Ti₂	1.03	0.18	0.06	10.58	FM	81
Ti₃	0.62	0.21	0.05	12.28	FM	95
Ti₄	3.07	0.11	0.06	61.10	FM	472
V₁	–	–	–	−30.46	AFM	–
V₂	0.01	2.82	0.18	0.09	FM	1
V₃	0.02	2.81	0.10	0.70	FM	5
V₄	0.01	2.84	0.21	0.18	FM	2
Cr₁	–	–	–	0.10	AFM	–
Cr₂	5.17	2.30	1.96	372.78	FM	*
Cr₃	6.34	3.73	0.14	455.96	FM	*
Cr₄	6.49	3.78	0.27	467.02	FM	*
Mn₁	–	–	–	50.35	AFM	–
Mn₂	0.74	0.10	0.01	81.01	FM	627
Mn₃	0.94	0.38	0.09	103.18	FM	798
Mn₄	0.47	0.02	0.01	50.56	FM	391

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Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS

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