4f-electrons; Functional properties; Highest temperature; Light driven; Magnetic transitions; Rare earth orthoferrites; Rich phase; Spins reorientation transition; Ultra-fast; Very low temperatures; Electronic, Optical and Magnetic Materials; Condensed Matter Physics; Physics - Materials Science; Physics - Strongly Correlated Electrons
Abstract :
[en] Magnetic rare-earth orthoferrites RFeO3 host a variety of functional properties from multiferroicity and strong magnetostriction to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be exploited in spintronics and next-generation devices. Among these systems, SmFeO3 is attracting particular interest for its rich phase diagram and the high temperature Fe-spin magnetic transitions, which combines with a very low temperature and as yet unclear Sm-spin ordering. Various experiments suggest that the interaction between the Sm and Fe magnetic moments (further supported by the magnetic anisotropy), is at the origin of the complex cascade of transitions, but a conclusive and clear picture has not yet been reached. In this paper, by means of comprehensive first-principles calculations, we unravel the role of the magnetic Sm ions in the Fe-spin reorientation transition and in the detected anomalies in the lattice vibrational spectrum, which are a signature of a relevant spin-phonon coupling. By including both Sm-f electrons and noncollinear magnetism, we find frustrated and anisotropic Sm interactions, and a large magnetocrystalline anisotropy mediated by the SOC of the Sm-4f electrons, which drive the complex magnetic properties and phase diagram of SmFeO3.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Amoroso, Danila ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Dupé, Bertrand ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Fonds de la Recherche Scientifique (FNRS-FRS), Brussels, Belgium
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3
Publication date :
March 2023
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
107
Issue :
10
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE] FWB - Fédération Wallonie-Bruxelles [BE]
Funding text :
This paper was supported by the m-era.net project SWIPE funded by FNRS Belgium Grant No. PINT-MULTI R.8013.20, and by computing time on the Belgian share of the LUMI supercomputer (EuroHPC JI hosted by CSC Finland), and on the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles infrastructure (Grant Agreement No. 1117545), through the Consortium des Équipements de Calcul Intensif. The authors acknowledge M.C. Weber and the SWIPE project partners, in particular, M. Guennou, G. Gordeev, M. Bibes, and L. Iglesias, for insightful discussions and scientific exchanges. D.A. acknowledges E. Bousquet and A. Sasani for technical support and the implementation of the OM calculation in the ABINIT package (release in version 9.8).
E. Bousquet and A. Cano, J. Phys.: Condens. Matter 28, 123001 (2016) 0953-8984 10.1088/0953-8984/28/12/123001.
D. Afanasiev, J. R. Hortensius, B. A. Ivanov, A. Sasani, E. Bousquet, Y. M. Blanter, R. V. Mikhaylovskiy, A. V. Kimel, and A. D. Caviglia, Nat. Mater. 20, 607 (2021) 10.1038/s41563-021-00922-7.
R. Vilarinho, M. C. Weber, M. Guennou, A. C. Miranda, C. Dias, P. Tavares, J. Kreisel, A. Almeida, and J. A. Moreira, Sci. Rep. 12, 9697 (2022) 2045-2322 10.1038/s41598-022-13097-1.
Y. K. Jeong, J.-H. Lee, S.-J. Ahn, and H. M. Jang, Solid State Commun. 152, 1112 (2012) 0038-1098 10.1016/j.ssc.2012.04.010.
L. G. Marshall, J.-G. Cheng, J.-S. Zhou, J. B. Goodenough, J.-Q. Yan, and D. G. Mandrus, Phys. Rev. B 86, 064417 (2012) 1098-0121 10.1103/PhysRevB.86.064417.
S. Cao, H. Zhao, B. Kang, J. Zhang, and W. Ren, Sci. Rep. 4, 5960 (2014) 2045-2322 10.1038/srep05960.
C.-Y. Kuo, Y. Drees, M. T. Fernández-Díaz, L. Zhao, L. Vasylechko, D. Sheptyakov, A. M. T. Bell, T. W. Pi, H.-J. Lin, M.-K. Wu, E. Pellegrin, S. M. Valvidares, Z. W. Li, P. Adler, A. Todorova, R. Küchler, A. Steppke, L. H. Tjeng, Z. Hu, and A. C. Komarek, Phys. Rev. Lett. 113, 217203 (2014) 0031-9007 10.1103/PhysRevLett.113.217203.
X. Fu, X. Zeng, D. Wang, H. C. Zhang, J. Han, and T. J. Cui, Sci. Rep. 5, 14777 (2015) 2045-2322 10.1038/srep14777.
X. Wang, J. Yu, X. Yan, Y. Long, K. Ruan, and X. Li, J. Magn. Magn. Mater. 443, 104 (2017) 0304-8853 10.1016/j.jmmm.2017.07.047.
M. K. Warshi, A. Kumar, A. Sati, S. Thota, K. Mukherjee, A. Sagdeo, and P. R. Sagdeo, Chem. Mater. 32, 1250 (2020) 0897-4756 10.1021/acs.chemmater.9b04703.
M. Kuroda, N. Tanahashi, T. Hajiri, K. Ueda, and H. Asano, AIP Adv. 8, 055814 (2018) 2158-3226 10.1063/1.5007332.
H. Li, Y. Yang, S. Deng, L. Zhang, S. Cheng, E.-J. Guo, T. Zhu, H. Wang, J. Wang, M. Wu, P. Gao, H. Xiang, X. Xing, and J. Chen, Sci. Adv. 8, eabm8550 (2022) 2375-2548 10.1126/sciadv.abm8550.
K. G. Abdulvakhidov, S. N. Kallaev, M. A. Kazaryan, P. S. Plyaka, S. A. Sadikov, M. A. Sirota, and S. V. Zubkov, IOP Conf. Ser.: Mater. Sci. Eng. 112, 012020 (2016) 1757-8981 10.1088/1757-899X/112/1/012020.
Q. Hu, B. Yue, D. Yang, Z. Zhang, Y. Wang, and J. Liu, J. Am. Ceram. Soc. 105, 1149 (2022) 0002-7820 10.1111/jace.18144.
J. Kang, Y. Yang, X. Qian, K. Xu, X. Cui, Y. Fang, V. Chandragiri, B. Kang, B. Chen, A. Stroppa, S. Cao, J. Zhang, and W. Ren, IUCrJ 4, 598 (2017) 2052-2525 10.1107/S205225251700793X.
E. Ateia, M. Arman, and E. Badawy, Appl. Phys. A 125, 499 (2019) 0947-8396 10.1007/s00339-019-2795-2.
M. Tomoda, S. Okano, Y. Itagaki, H. Aono, and Y. Sadaoka, Sens. Actuators B Chem. 97, 190 (2004) 0925-4005 10.1016/j.snb.2003.08.013.
Z. Anajafi, M. Naseri, and G. Neri, Sensors and Actuators B: Chemical 304, 127252 (2020) 0925-4005 10.1016/j.snb.2019.127252.
A. Gaiardo, G. Zonta, S. Gherardi, C. Malagú, B. Fabbri, M. Valt, L. Vanzetti, N. Landini, D. Casotti, G. Cruciani, M. Della Ciana, and V. Guidi, Sensors 20, 5910 (2020) 1424-8220 10.3390/s20205910.
L. Chen, T. Li, S. Cao, S. Yuan, F. Hong, and J. Zhang, J. Appl. Phys. 111, 103905 (2012) 0021-8979 10.1063/1.4716187.
S. J. Yuan, W. Ren, F. Hong, Y. B. Wang, J. C. Zhang, L. Bellaiche, S. X. Cao, and G. Cao, Phys. Rev. B 87, 184405 (2013) 1098-0121 10.1103/PhysRevB.87.184405.
U. Staub, L. Rettig, E. M. Bothschafter, Y. W. Windsor, M. Ramakrishnan, S. R. V. Avula, J. Dreiser, C. Piamonteze, V. Scagnoli, S. Mukherjee, C. Niedermayer, M. Medarde, and E. Pomjakushina, Phys. Rev. B 96, 174408 (2017) 2469-9950 10.1103/PhysRevB.96.174408.
M. Iglesias, A. Rodríguez, P. Blaha, V. Pardo, D. Baldomir, M. Pereiro, J. Botana, J. Arias, and K. Schwarz, J. Magn. Magn. Mater. 290-291, 396 (2005) 0304-8853 10.1016/j.jmmm.2004.11.483.
P. Söderlind, P. E. A. Turchi, A. Landa, and V. Lordi, J. Phys.: Condens. Matter 26, 416001 (2014) 0953-8984 10.1088/0953-8984/26/41/416001.
Y. Sun, W. Ren, S. Cao, H. Zhou, H. J. Zhao, H. Xu, and H. Zhao, Philos. Mag. 96, 1613 (2016) 1478-6435 10.1080/14786435.2016.1170223.
V. Triguk, I. Makoed, and A. Ravinski, Phys. Solid State 58, 2443 (2016) 1063-7834 10.1134/S1063783416120313.
M. C. Weber, M. Guennou, H. J. Zhao, J. Íñiguez, R. Vilarinho, A. Almeida, J. A. Moreira, and J. Kreisel, Phys. Rev. B 94, 214103 (2016) 2469-9950 10.1103/PhysRevB.94.214103.
S. Ahmed, S. S. Nishat, A. Kabir, A. S. H. Faysal, T. Hasan, S. Chakraborty, and I. Ahmed, Phys. B: Condens. Matter 615, 413061 (2021) 0921-4526 10.1016/j.physb.2021.413061.
M. C. Weber, M. Guennou, D. M. Evans, C. Toulouse, A. Simonov, Y. Kholina, X. Ma, W. Ren, S. Cao, M. A. Carpenter, B. Dkhil, M. Fiebig, and J. Kreisel, Nat. Commun. 13, 443 (2022) 2041-1723 10.1038/s41467-021-27267-8.
P. E. Blochl, Phys. Rev. B 50, 17953 (1994) 0163-1829 10.1103/PhysRevB.50.17953.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, and D. Allan, Comput. Mater. Sci. 25, 478 (2002) 0927-0256 10.1016/S0927-0256(02)00325-7.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, Comput. Phys. Commun. 180, 2582 (2009) 0010-4655 10.1016/j.cpc.2009.07.007.
X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charraud, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, Comput. Phys. Commun. 248, 107042 (2020) 0010-4655 10.1016/j.cpc.2019.107042.
M. Torrent, F. Jollet, F. Bottin, G. Zérah, and X. Gonze, Comput. Mater. Sci. 42, 337 (2008) 0927-0256 10.1016/j.commatsci.2007.07.020.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) 0031-9007 10.1103/PhysRevLett.100.136406.
V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991) 0163-1829 10.1103/PhysRevB.43.7570.
A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995) 0163-1829 10.1103/PhysRevB.52.R5467.
J. P. Allen and G. W. Watson, Phys. Chem. Chem. Phys. 16, 21016 (2014) 1463-9076 10.1039/C4CP01083C.
A. Payne, G. Avendaño Franco, E. Bousquet, and A. H. Romero, J. Chem. Theory Comput. 14, 4455 (2018) 1549-9618 10.1021/acs.jctc.8b00404.
A. Togo and I. Tanaka, Scr. Mater. 108, 1 (2015) 1359-6462 10.1016/j.scriptamat.2015.07.021.
X. Gonze, J.-C. Charlier, D. C. Allan, and M. P. Teter, Phys. Rev. B 50, 13035 (1994) 0163-1829 10.1103/PhysRevB.50.13035.
X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997) 0163-1829 10.1103/PhysRevB.55.10355.
See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.107.104427 for details about IR frequencies, Raman in different magnetic settings, and numerical convergence details.
R. L. White, J. Appl. Phys. 40, 1061 (1969) 0021-8979 10.1063/1.1657530.
E. N. Maslen, V. A. Streltsov, and N. Ishizawa, Acta Crystallogr. Sect. B 52, 406 (1996) 0108-7681 10.1107/S0108768195016715.
A. M. Glazer, Acta Crystallogr. Sect. B 28, 3384 (1972) 0567-7408 10.1107/S0567740872007976.
S. Chaturvedi, P. Shyam, A. Apte, J. Kumar, A. Bhattacharyya, A. M. Awasthi, and S. Kulkarni, Phys. Rev. B 93, 174117 (2016) 2469-9950 10.1103/PhysRevB.93.174117.
A. Sasani, First and second principles study of magnetic and multiferroic properties of rare-earth orthoferrites, Ph.D. thesis, ULiége-Université de Liége, Liége, Belgium, 2021).
K. Momma and F. Izumi, J. Appl. Crystallogr. 44, 1272 (2011) 0021-8898 10.1107/S0021889811038970.
P. Nordblad, Reference Module in Materials Science and Materials Engineering (Elsevier, Amsterdam, 2016).
T. Egami and S. J. Billinge, in Underneath the Bragg Peaks, Pergamon Materials Series, edited by T. Egami and S. J. Billinge (Pergamon, 2012), Vol. 16, pp. 325-369.
R. Haumont, J. Kreisel, P. Bouvier, and F. Hippert, Phys. Rev. B 73, 132101 (2006) 1098-0121 10.1103/PhysRevB.73.132101.
A. Panchwanee, S. K. Upadhyay, N. P. Lalla, V. G. Sathe, A. Gupta, and V. R. Reddy, Phys. Rev. B 99, 064433 (2019) 2469-9950 10.1103/PhysRevB.99.064433.
M. Schmidt, C. Kant, T. Rudolf, F. Mayr, A. A. Mukhin, A. M. Balbashov, J. Deisenhofer, and A. Loidl, Eur. Phys. J. B 71, 411 (2009) 1434-6028 10.1140/epjb/e2009-00215-3.
A. Maia, C. Kadlec, M. Savinov, R. Vilarinho, J. A. Moreira, V. Bovtun, M. Kempa, M. Míšek, J. Kaštil, A. Prokhorov, J. Maňák, A. A. Belik and S. Kamba, J. Euro. Ceramic Soc. 43, 2479 (2023) 0955-2219 10.1016/j.jeurceramsoc.2022.12.067.
K. Wakamura and T. Arai, J. Appl. Phys. 63, 5824 (1988) 0021-8979 10.1063/1.340321.
