Regulation of magnetic moment and magnetic anisotropy of magnetite by doping transition metal elements

Ren Yan-Ying; Li Ya-Ning; Liu Hong-Sheng; Xu Nan; Guo Kun; Xu Zhao-Hui; Chen Xin; Gao Jun-Feng

doi:10.7498/aps.73.20231744

Abstract

Magnetic Fe₃O₄ nanoparticles show promising applications in nanomedicine. The saturation magnetization (M_S) and magnetic anisotropy are critical for the applications of Fe₃O₄ nanoparticles in drug delivery and magnetic hyperthermia. Here, by density functional computation, the doping effects of 3d and 4d transition metal elements (including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd) on the magnetic properties of Fe₃O₄ are investigated in-depth. A conventional cell of Fe₃O₄, containing 24 Fe atoms and 32 O atoms, has been used to investigate the doping of group III elements. One 3d or 4d atom is doped in one conventional cell of Fe₃O₄, resulting in the formation of X_0.125Fe_2.875O₄ where X represents the dopant. The results show that the doping of most 3d and 4d transition metal elements will reduce the total magnetic moment, while the doping of Ag, Zn and Cd in Fe₃O₄ will increase the total magnetic moment by 19%–22%. However, it is hard to dope Ag into Fe₃O₄ according to the positive formation energy. Therefore, Zn and Cd are good candidates to improve the M_S of Fe₃O₄. The doping of Zn and Cd has also an influence on the magnetic anisotropy of Fe₃O₄. For Zn_0.125Fe_2.875O₄, the magnetic anisotropy energy is about 0.25 meV per cell, which is slightly larger than that of intrinsic Fe₃O₄ (0.2 meV per cell). Interestingly, the doping of Cd (Cd_0.125Fe_2.875O₄) will greatly increase the magnetic anisotropy energy to 0.8 meV per cell, which is significant for the specific absorption rate in the magnetic hyperthermia application. In addition, the doping of Zn and Cd will not induce any defect states in the band gap according to the density of states. Zn_0.125Fe_2.875O₄ and Cd_0.125Fe_2.875O₄ are both semiconducting and both the top of valence band and the bottom of conduction band originate from octahedral Fe. This is because the impurity states are very deep in energy. Our research results show that doping Cd is a feasible way to improve the performance of Fe₃O₄ as a material for drug delivery and magnetic hyperthermia.

Keywords:

Authors and contacts

1.
The Second Hospital of Dalian Medical University, Dalian 116024, China
2.
Department of Physics, Dalian University of Technology, Dalian 116024, China

Corresponding author: Chen Xin, chenxincjz@gmail.com ; Gao Jun-Feng, gaojf@dlut.edu.cn

Funds: Project supported by the Interdisciplinary Innovation Project of the Second Hospital of Dalian Medical University, China (Grant Nos. 2022JCXKYB21, 2022JCXKYB01), the National Natural Science Foundation of China (Grant Nos. 123374174, 12374253, 12004064, 12074053), the Fundamental Research Funds for the Central Universities, China (Grant Nos. DUT22LK11, DUT22QN207), and the Research Fund for International Cooperation of DUT-BSU Joint Institute, China (Grant No. ICR2202).

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References

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图 1 (a) 完美 Fe₃O₄, (b) Zn_0.125Fe_2.875O₄, (c) V_0.125Fe_2.875O₄和(d) Y_0.125Fe_2.875O₄的优化结构(数据来源于CRYSTAL17的杂化泛函计算)

Figure 1. Optimized structures of (a) perfect Fe₃O₄, (b) Zn_0.125Fe_2.875O₄, (c) V_0.125Fe_2.875O₄, and (d) Y_0.125Fe_2.875O₄ (data is from HSE calculation with CRYSTAL17).

DownLoad: Full-Size Img PowerPoint

图 2 掺杂不同过渡金属元素的Fe₃O₄的总磁矩(数据来源于CRYSTAL17的杂化泛函计算)

Figure 2. Total magnetic moment of Fe₃O₄ doped with different transition metal elements (data is from HSE calculation with CRYSTAL17).

DownLoad: Full-Size Img PowerPoint

图 3 本征和掺杂的 Fe₃O₄ 的磁各向异性, 图中横坐标为不同的磁化方向, 磁化轴从[001]方向开始沿着(1, –1, 0)面旋转到[111]方向, 中间均匀取7个数据点, 再从[111]方向沿着(1, –1, 0)面旋转到[110]方向, 中间也均匀取7个数据点(数据来源于VASP的PBE + U计算)

Figure 3. Magnetic anisotropy of Fe₃O₄ with and without doping. The abscissas in the figure represent different magnetization directions. The magnetization axis starts from the [001] direction and rotates along the (1, –1, 0) plane to the [111] direction. Seven data points are evenly taken in the middle, and then the magnetization axis rotates from the [111] direction along the (1, –1, 0) plane to the [110] direction, and 7data points are evenly taken in the middle (data is from PBE + U calculation with VASP).

DownLoad: Full-Size Img PowerPoint

图 4 (a) 未掺杂的完美 Fe₃O₄, (b) Zn_0.125Fe_2.875O₄, (c) Cd_0.125Fe_2.875O₄ 的投影态密度, 费米能级归零, 如黑色虚线所示(数据来源于CRYSTAL17的杂化泛函计算)

Figure 4. Projected density of states of (a) perfect Fe₃O₄ without doping, (b) Zn_0.125Fe_2.875O₄, (c) Cd_0.125Fe_2.875O₄. The legend of colors is on the top, the Fermi level is scaled to zero as indicated by the dashed black lines (data is from HSE calculation with CRYSTAL17).

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表 1 过渡金属掺杂Fe₃O₄的能量差ΔE = E_T – E_O, 其中E_T和E_O分别表示掺杂剂取代四面体 Fe 和八面体 Fe 的掺杂 Fe₃O₄ 的总能量(数据来源于CRYSTAL17的杂化泛函计算)

Table 1. Energy difference ΔE = E_T – E_O for transition metal doped Fe₃O₄, where E_T and E_O represent the total energy of doped Fe₃O₄ with the dopant replacing tetrahedral Fe and octahedral Fe, respectively (data is from HSE calculation with CRYSTAL17).

杂质	Sc	Ti	V	Cr	Mn	Co	Ni	Cu	Zn
ΔE /eV	0.70	0.10	0.37	1.48	0.10	0.13	0.95	0.19	–0.14

杂质	Y	Zr	Nb	Mo	Tc	Ru	Rh	Pd	Ag	Cd
ΔE /eV	4.23	0.13	0.01	0.72	2.14	2.27	1.31	0.96	–0.29	–0.32

DownLoad: CSV

表 2 过渡金属掺杂 Fe₃O₄ 的形成能 E_f (数据来源于VASP的PBE + U计算)

Table 2. Formation energy E_f of transition metal doped Fe₃O₄ (data is from PBE + U calculation with VASP).

杂质	Sc	Ti	V	Cr	Mn	Co	Ni	Cu	Zn
E_f /eV	–6.45	–5.75	–4.94	–4.97	–3.72	–2.09	–1.69	0.21	–1.93

杂质	Y	Zr	Nb	Mo	Tc	Ru	Rh	Pd	Ag	Cd
E_f /eV	–5.42	–6.09	–5.23	–2.60	–2.18	–1.00	–0.62	0.54	1.12	–0.61

DownLoad: CSV

表 3 Fe₃O₄掺杂时3d和4d过渡金属原子的原子磁矩(m)(数据来源于CRYSTAL17的杂化泛函计算)

Table 3. Atomic magnetic moment (m) of 3d and 4d transition metal atoms when doped in Fe₃O₄ (data is from HSE calculation with CRYSTAL17).

杂质	Sc	Ti	V	Cr	Mn	Co	Ni	Cu	Zn
m/μ_B	–0.06	–0.12	–2.02	–3.05	–4.76	–2.76	–1.78	0.01	0.07

杂质	Y	Zr	Nb	Mo	Tc	Ru	Rh	Pd	Ag	Cd
m/μ_B	–0.09	–0.22	–0.52	–2.66	–1.91	0.11	–0.09	1.30	0.12	0.07

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[1]	Perez J M, Josephson L, O'Loughlin T, Högemann D, Weissleder R 2002 Nat. Biotechnol. 20 816 Google Scholar
[2]	Liu J, Sun Z, Deng Y, Zou Y, Li C, Guo X, Xiong L, Gao Y, Li F, Zhao D 2009 Angew. Chem. Int. Ed. 48 5875 Google Scholar
[3]	Wu W, Wu Z, Yu T, Jiang C, Kim W S 2015 Sci. Technol. Adv. Mater. 16 023501 Google Scholar
[4]	Martinkova P, Brtnicky M, Kynicky J, Pohanka M 2018 Adv. Healthc. Mater. 7 1700932 Google Scholar
[5]	Pankhurst Q A, Thanh N T K, Jones S K, Dobson J 2009 J. Phys. D: Appl. Phys. 42 224001 Google Scholar
[6]	Gupta A K, Gupta M 2005 Biomaterials 26 3995 Google Scholar
[7]	Sun C, Lee J S H, Zhang M 2008 Adv. Drug. Deliv. Rev. 60 1252 Google Scholar
[8]	Pankhurst Q A, Connolly J, Jones S K, Dobson J 2003 J. Phys. D: Appl. Phys. 36 R167 Google Scholar
[9]	Laurent S, Forge D, Port M, Roch A, Robic C, Vander Elst L, Muller R N 2008 Chem. Rev. 108 2064 Google Scholar
[10]	Colombo M, Carregal-Romero S, Casula M F, Gutiérrez L, Morales M P, Böhm I B, Heverhagen J T, Prosperi D, Parak W J 2012 Chem. Soc. Rev. 41 4306 Google Scholar
[11]	Mitchell M J, Billingsley M M, Haley R M, Wechsler M E, Peppas N A, Langer R 2021 Nat. Rev. Drug Discov. 20 101 Google Scholar
[12]	Dilnawaz F, Singh A, Mohanty C, Sahoo S K 2010 Biomaterials 31 3694 Google Scholar
[13]	Wang Y, Zhao R B, Wang S B, Liu Z M, Tang R K 2016 Biomaterials 75 71 Google Scholar
[14]	Liao S H, Liu C H, Bastakoti B P, Suzuki N, Chang Y, Yamauchi Y, Lin F H, Wu K C 2015 Int. J. Nanomed. 10 3315
[15]	Rajan A, Sharma M, Sahu N K 2020 Sci. Rep. 10 15045 Google Scholar
[16]	Sun S, Zeng H 2002 J. Am. Chem. Soc. 124 8204 Google Scholar
[17]	Hou Y, Yu J, Gao S 2003 J. Mater. Chem. 13 1983 Google Scholar
[18]	Sun S, Zeng H, Robinson D B, Raoux S, Rice P M, Wang S X, Li G 2004 J. Am. Chem. Soc. 126 273 Google Scholar
[19]	Park J, An K, Hwang Y, Park J G, Noh H J, Kim J Y, Park J H, Hwang N M, Hyeon T 2004 Nat. Mater. 3 891 Google Scholar
[20]	Tian Y, Yu B B, Li X, Li K 2011 J. Mater. Chem. 21 2476 Google Scholar
[21]	Kovalenko M V, Bodnarchuk M I, Lechner R T, Hesser G, Schäffler F, Heiss W 2007 J. Am. Chem. Soc. 129 6352 Google Scholar
[22]	Yang H, Ogawa T, Hasegawa D, Takahashi M 2008 J. Appl. Phys. 103 07D526 Google Scholar
[23]	Kim D, Lee N, Park M, Kim B H, An K, Hyeon T 2009 J. Am. Chem. Soc. 131 454 Google Scholar
[24]	Zhao L, Duan L 2010 Eur. J. Inorg. Chem. 2010 5635 Google Scholar
[25]	Zhang L H, Wu J J, Liao H B, Hou Y L, Gao S 2009 Chem. Commun. 29 4378
[26]	Li X, Liu D, Song S, Wang X, Ge X, Zhang H 2011 CrystEngComm 13 6017
[27]	Cheng X L, Jiang J S, Jiang D M, Zhao Z J 2014 J. Phys. Chem. C 118 12588 Google Scholar
[28]	Zheng R K, Gu H, Xu B, Fung K K, Zhang X X, Ringer S P 2006 Adv. Mater. 18 2418 Google Scholar
[29]	Zhao L J, Zhang H J, Xing Y, Song S Y, Yu S Y, Shi W D, Guo X M, Yang J H, Lei Y Q, Cao F 2008 Chem. Mat. 20 198 Google Scholar
[30]	Woo K, Hong J, Choi S, Lee H W, Ahn J P, Kim C S, Lee S W 2004 Chem. Mat. 16 2814 Google Scholar
[31]	Li Q, Kartikowati C W, Horie S, Ogi T, Iwaki T, Okuyama K 2017 Sci. Rep. 7 9894 Google Scholar
[32]	Liu J, Bin Y, Matsuo M 2012 J. Phys. Chem. C 116 134 Google Scholar
[33]	Ahghari M R, Amiri-khamakani Z, Maleki A 2023 Sci. Rep. 13 1007 Google Scholar
[34]	Qi Z L, Joshi T P, Liu R P, Liu H J, Qu J H 2017 J. Hazard. Mater. 329 193 Google Scholar
[35]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[36]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[38]	Liu H, Di Valentin C 2017 J. Phys. Chem. C 121 25736 Google Scholar
[39]	Dovesi R, Orlando R, Erba A, Zicovich-Wilson C M, Civalleri B, Casassa S, Maschio L, Ferrabone M, De La Pierre M, D'Arco P, Noël Y, Causà M, Rérat M, Kirtman B 2014 Int. J. Quantum Chem. 114 1287 Google Scholar
[40]	Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E 2006 J. Chem. Phys. 125 224106 Google Scholar
[41]	Liu H, Di Valentin C 2018 Nanoscale 10 11021
[42]	Liu H, Di Valentin C 2019 Phys. Rev. Lett. 123 186101 Google Scholar
[43]	Hay P J, Wadt W R 1985 J. Chem. Phys. 82 299 Google Scholar
[44]	Durand P, Barthelat J C 1975 Theor. Chim. Acta 38 283 Google Scholar

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