First-principles calculations of structural and magnetic properties of SmCo<sub>3</sub> alloys doped with transition metal elements

Yan Zhi; Fang Cheng; Wang Fang; Xu Xiao-Hong

doi:10.7498/aps.73.20231436

Abstract

Among the spectra of rare-earth permanent magnetic materials, the Sm-Co-based alloys stand out with their excellent magnetic properties in high-temperature environments. However, the practical applications of these alloys in high-temperature settings face constraints due to their comparatively lower saturation magnetization and structural stability. In this study, Fe, Ni, Cu, and Zr are used as representative transition metal elements to investigate the effects of doping elements on the structural stability, magnetic properties, and electronic structure of SmCo₃ alloy by first-principles calculations. The findings indicate that the doping of elements Ni, Cu, and Fe contributes positively to enhancing the structural stability of the SmCo₃, while the introduction of Zr element has an adverse effect. Magnetic property calculations reveal that the incorporation of non-magnetic elements leads the total magnetic moment of the SmCo₃ to decrease to a certain extent, whereas the introduction of magnetic elements can enhance the total magnetic moment. Notably, not all doped magnetic elements in the SmCo₃ result in an increasing total magnetic moment. The underlying microscopic mechanisms are elucidated through electronic structure analysis. Finally, it is screened out that the transition element Fe is beneficial to improving the magnetic properties and structural stability of SmCo₃, and the doping concentration (atomic percentage) in its unit cell ranges from 0 to 22.22%, the optimal doping concentration (atomic percentage) is predicted to be 18.52%.

Keywords:

Authors and contacts

School of Chemistry and Materials Science & Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education & Research Institute of Materials Science, Shanxi Normal University, Taiyuan 030031, China

Corresponding author: Yan Zhi, yanzhi@sxnu.edu.cn ; Xu Xiao-Hong, xuxh@sxnu.edu.cn

Funds: Project supported by the National Key Research and Development Program of China (Grant No. 2022YFB3505301), the National Natural Science Foundation of China (Grant No. 12304148), the Natural Science Foundation of Shanxi Province, China (Grant No. 202203021222219), and the China Postdoctoral Science Foundation (Grant No. 2023M731452).

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References

[1]	Guo Z H, Pan W, Li W 2006 J. Magn. Magn. Mater. 303 396 Google Scholar
[2]	张杨, 宋晓艳, 徐文武, 张哲旭 2012 物理学报 61 016102 Google Scholar Zhang Y, Song X Y, Xu W W, Zhang Z X 2012 Acta Phys. Sin. 61 016102 Google Scholar
[3]	Gutfleisch O, Willard M A, Brück E, Chen C H, Sankar S G, Liu J P 2011 Adv. Mater. 23 821 Google Scholar
[4]	周相龙, 袁涛, 宋欣, 贾文涛, 马天宇 2020 中国材料进展 39 384 Google Scholar Zhou X L, Yuan T, Song X, Jia W T, Ma T Y 2020 Mater. China 39 384 Google Scholar
[5]	张昌文, 李华, 董建敏, 王永娟, 潘凤春, 郭永权, 李卫 2005 物理学报 54 1814 Google Scholar Zhang C W, Li H, Dong J M, Wang Y J, Pan F C, Guo Y Q, Li W 2005 Acta Phys. Sin. 54 1814 Google Scholar
[6]	Xue Z Q, Liu L, Liu Z, Li M, Lee D, Chen R J, Guo Y Q, Yan A R 2016 Scr. Mater. 113 226 Google Scholar
[7]	Strnat K, Hoffer G, Olson J, Ostertag W, Becker J J 1967 J. Appl. Phys. 38 1001 Google Scholar
[8]	Streever R L 1979 Phys. Rev. B. 19 2704 Google Scholar
[9]	Buschow K H J, Van der Goot A S 1968 J. Less Common Met. 14 323 Google Scholar
[10]	Gaidukova I Y, Granovsky S A, Markosyan A S, Rodimin V E 2006 J. Magn. Magn. Mater. 301 124 Google Scholar
[11]	Saito T, Nishio-Hamane D 2014 J. Alloys Compd. 585 423 Google Scholar
[12]	Guo K, Lü H, Xu G J, Liu D, Wang H B, Liu X M, Song X Y 2022 Mater. Today Chem. 25 100983 Google Scholar
[13]	Mao F, Lü H, Liu D, Guo K, Tang F W, Song X Y 2019 J. Alloys Compd. 810 151888 Google Scholar
[14]	毛斐, 吕皓, 唐法威, 郭凯, 刘东, 宋晓艳 2021 金属学报 57 948 Google Scholar Mao F, Lü H, Tang F W, Guo K, Song X Y 2021 Acta. Metall. Sin. 57 948 Google Scholar
[15]	Guo K, Lu H, Mao F, Liu D, Tang F W, Wang H B, Song X Y 2020 Nanoscale 12 5567 Google Scholar
[16]	Wang D, Liu D, Hou C, Wang H B, Liu X, Song X Y 2017 J. Alloys Compd. 717 93 Google Scholar
[17]	Das B, Choudhary R, Skomski R, Balasubramanian B, Pathak A K, Paudyal D, Sellmyer D J 2019 Phys. Rev. B 100 024419 Google Scholar
[18]	Liu X B, Altounian Z 2011 Comput. Mater. Sci. 50 841
[19]	Landa A, Söderlind P, Parker D, Åberg D, Lordi V, Perron A, Turchi P E A, Chouhan R K, Paudyal D, Lograsso T A 2018 J. Alloys Compd. 765 659 Google Scholar
[20]	Antonioua E, Semprosa G, Gjokab M, Sarafidisa C, Polatogloua H M, Kioseogloua J 2021 J. Alloys Compd. 882 160699 Google Scholar
[21]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[22]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24]	Blöchl P E 1994 Phys. Rev. B. 50 17953 Google Scholar
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[26]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671 Google Scholar
[27]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505 Google Scholar
[28]	Van der Marel D, Sawatzky G A 1988 Phys. Rev. B 37 10674 Google Scholar
[29]	Zhang Z F, Guo Y Z, Robertson J 2020 Phys. Rev. Mater. 4 054603 Google Scholar
[30]	Brooks M S S, Eriksson O, Wills J M, Johansson B 1997 Phys. Rev. Lett. 79 2546
[31]	Georg K, Martijn M, Jurgen F 2018 User Manual for VASP Version 5.4
[32]	Liu B J, Wang H, Xu C, Liu X P, Zhang Q F, Zhan T L, Stamenov P, Coey J M D, Jiang C B 2020 Phys. Rev. Mater. 4 044406 Google Scholar
[33]	Söderlind P, Landa A, Locht I L, Åberg D, Kvashnin Y, Pereiro M, Däne M, Turchi P E A, Antropov V P, Eriksson O 2017 Phys. Rev. B 96 100404 Google Scholar
[34]	Raja A, Adhikary T, Al-Omari I A, Das G P, Ghosh S, Satapathy D K, Oraon A, Shield J E, Aich S 2020 J. Magn. Magn. Mater. 504 166645 Google Scholar

Cited By

图 1 (a) SmCo₃的晶体结构和Sm₉Co₂₆M晶体结构中M占据(b) 3b, (c) 6c和(d) 18h晶格位置

Figure 1. Crystal structures of SmCo₃ (a) and Sm₉Co₂₆M with M occupied (b) 3b site, (c) 6c and (d) 18h site.

DownLoad: Full-Size Img PowerPoint

图 2 掺杂元素在3b, 6c和18h位置的替代能, 插图表示不同元素在优先占位的Sm₉Co₂₆M的替代能; 插图中红色虚线表示未掺杂SmCo₃的基态能量, 其替代能为0作为参考值

Figure 2. Substitution energy of the doping element at 3b, 6c and 18h sites, the insert shows the substitution energy of Sm₉Co₂₆M with different elements at the preferential site. The red dashed line in the illustration represents the ground state energy of undoped SmCo₃, and its substitution energy is 0 eV as a reference value.

DownLoad: Full-Size Img PowerPoint

图 3 (001)面上(a) SmCo₃和(b)—(e) Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr)的差分电荷密度; 红色表示电荷的积累, 蓝色表示电荷的损耗

Figure 3. Difference charge density of (a) SmCo₃ and (b)—(e) Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr) on (001) plane; the red indicates enrichment of electrons , blue indicates loss of electrons.

DownLoad: Full-Size Img PowerPoint

图 4 SmCo₃和Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr)的总磁矩; 红色虚线表示未掺杂SmCo₃体系的总磁矩为38.74 μ_B

Figure 4. Total magnetic moments of SmCo₃ and Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr); the red dotted line indicates that the total magnetic moment of the undoped SmCo₃ system is 38.74 μ_B.

DownLoad: Full-Size Img PowerPoint

图 5 未掺杂体系中Co原子和掺杂体系中掺杂原子M在18h晶格位置的PDOS

Figure 5. PDOS of Co atom in undoped system and doped atom M in different doped systems at 18h lattice position.

DownLoad: Full-Size Img PowerPoint

图 6 Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr)合金的替代能和总磁矩

Figure 6. Substitution energy and total magnetic moment of the Sm₉Co₂₆M (M = Fe, Ni, Cu, Zr) alloys.

DownLoad: Full-Size Img PowerPoint

图 7 SmCo_3–xM_x (M = Fe (a), Ni (b), Cu (c), Zr (d))体系替代能和体系总磁矩随掺杂浓度的变化

Figure 7. Relationship between the substitution energy and total magnetic moment of SmCo_3–xM_x (M = Fe (a), Ni (b), Cu (c), Zr (d) system with doping concentration.

DownLoad: Full-Size Img PowerPoint

表 1 SmCo₃和Sm₉Co₂₆M的晶格参数和晶胞体积

Table 1. Lattice parameters and cell volumes of SmCo₃ and Sm₉Co₂₆M.

Model	Lattice parameter/Å			c/a	V/Å³
Model	a	b	c	c/a	V/Å³
SmCo₃	5.0123	5.0123	24.6424	4.9164	536.17
Experiments^[10]	5.050	5.050	24.590	4.8693	543.09
Sm₉Co₂₆Ni	4.9852	4.9852	24.5962	4.9338	536.76
Sm₉Co₂₆Fe	5.0428	5.0428	24.6771	4.8935	537.62
Sm₉Co₂₆Cu	4.9793	4.9793	24.5967	4.9398	538.11
Sm₉Co₂₆Zr	5.0670	5.0670	24.8397	4.9022	548.71

DownLoad: CSV

[1]	Guo Z H, Pan W, Li W 2006 J. Magn. Magn. Mater. 303 396 Google Scholar
[2]	张杨, 宋晓艳, 徐文武, 张哲旭 2012 物理学报 61 016102 Google Scholar Zhang Y, Song X Y, Xu W W, Zhang Z X 2012 Acta Phys. Sin. 61 016102 Google Scholar
[3]	Gutfleisch O, Willard M A, Brück E, Chen C H, Sankar S G, Liu J P 2011 Adv. Mater. 23 821 Google Scholar
[4]	周相龙, 袁涛, 宋欣, 贾文涛, 马天宇 2020 中国材料进展 39 384 Google Scholar Zhou X L, Yuan T, Song X, Jia W T, Ma T Y 2020 Mater. China 39 384 Google Scholar
[5]	张昌文, 李华, 董建敏, 王永娟, 潘凤春, 郭永权, 李卫 2005 物理学报 54 1814 Google Scholar Zhang C W, Li H, Dong J M, Wang Y J, Pan F C, Guo Y Q, Li W 2005 Acta Phys. Sin. 54 1814 Google Scholar
[6]	Xue Z Q, Liu L, Liu Z, Li M, Lee D, Chen R J, Guo Y Q, Yan A R 2016 Scr. Mater. 113 226 Google Scholar
[7]	Strnat K, Hoffer G, Olson J, Ostertag W, Becker J J 1967 J. Appl. Phys. 38 1001 Google Scholar
[8]	Streever R L 1979 Phys. Rev. B. 19 2704 Google Scholar
[9]	Buschow K H J, Van der Goot A S 1968 J. Less Common Met. 14 323 Google Scholar
[10]	Gaidukova I Y, Granovsky S A, Markosyan A S, Rodimin V E 2006 J. Magn. Magn. Mater. 301 124 Google Scholar
[11]	Saito T, Nishio-Hamane D 2014 J. Alloys Compd. 585 423 Google Scholar
[12]	Guo K, Lü H, Xu G J, Liu D, Wang H B, Liu X M, Song X Y 2022 Mater. Today Chem. 25 100983 Google Scholar
[13]	Mao F, Lü H, Liu D, Guo K, Tang F W, Song X Y 2019 J. Alloys Compd. 810 151888 Google Scholar
[14]	毛斐, 吕皓, 唐法威, 郭凯, 刘东, 宋晓艳 2021 金属学报 57 948 Google Scholar Mao F, Lü H, Tang F W, Guo K, Song X Y 2021 Acta. Metall. Sin. 57 948 Google Scholar
[15]	Guo K, Lu H, Mao F, Liu D, Tang F W, Wang H B, Song X Y 2020 Nanoscale 12 5567 Google Scholar
[16]	Wang D, Liu D, Hou C, Wang H B, Liu X, Song X Y 2017 J. Alloys Compd. 717 93 Google Scholar
[17]	Das B, Choudhary R, Skomski R, Balasubramanian B, Pathak A K, Paudyal D, Sellmyer D J 2019 Phys. Rev. B 100 024419 Google Scholar
[18]	Liu X B, Altounian Z 2011 Comput. Mater. Sci. 50 841
[19]	Landa A, Söderlind P, Parker D, Åberg D, Lordi V, Perron A, Turchi P E A, Chouhan R K, Paudyal D, Lograsso T A 2018 J. Alloys Compd. 765 659 Google Scholar
[20]	Antonioua E, Semprosa G, Gjokab M, Sarafidisa C, Polatogloua H M, Kioseogloua J 2021 J. Alloys Compd. 882 160699 Google Scholar
[21]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[22]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[23]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24]	Blöchl P E 1994 Phys. Rev. B. 50 17953 Google Scholar
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[26]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671 Google Scholar
[27]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505 Google Scholar
[28]	Van der Marel D, Sawatzky G A 1988 Phys. Rev. B 37 10674 Google Scholar
[29]	Zhang Z F, Guo Y Z, Robertson J 2020 Phys. Rev. Mater. 4 054603 Google Scholar
[30]	Brooks M S S, Eriksson O, Wills J M, Johansson B 1997 Phys. Rev. Lett. 79 2546
[31]	Georg K, Martijn M, Jurgen F 2018 User Manual for VASP Version 5.4
[32]	Liu B J, Wang H, Xu C, Liu X P, Zhang Q F, Zhan T L, Stamenov P, Coey J M D, Jiang C B 2020 Phys. Rev. Mater. 4 044406 Google Scholar
[33]	Söderlind P, Landa A, Locht I L, Åberg D, Kvashnin Y, Pereiro M, Däne M, Turchi P E A, Antropov V P, Eriksson O 2017 Phys. Rev. B 96 100404 Google Scholar
[34]	Raja A, Adhikary T, Al-Omari I A, Das G P, Ghosh S, Satapathy D K, Oraon A, Shield J E, Aich S 2020 J. Magn. Magn. Mater. 504 166645 Google Scholar

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First-principles calculations of structural and magnetic properties of SmCo₃ alloys doped with transition metal elements

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Corresponding author: Yan Zhi, yanzhi@sxnu.edu.cn ; Xu Xiao-Hong, xuxh@sxnu.edu.cn

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First-principles calculations of structural and magnetic properties of SmCo3 alloys doped with transition metal elements

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Corresponding author: Yan Zhi, yanzhi@sxnu.edu.cn ; Xu Xiao-Hong, xuxh@sxnu.edu.cn

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First-principles calculations of structural and magnetic properties of SmCo₃ alloys doped with transition metal elements