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Volume 38 Issue 1
Feb 2024
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Chinese Journal of High Pressure Physics  > 2024  >  38(1): 010105.
LI Jun, JIN Shangjian, ZHAO Shuang, YAO Daoxin, LI Manrong. Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6[J]. Chinese Journal of High Pressure Physics, 2024, 38(1): 010105. doi: 10.11858/gywlxb.20230783
Citation: LI Jun, JIN Shangjian, ZHAO Shuang, YAO Daoxin, LI Manrong. Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6[J]. Chinese Journal of High Pressure Physics, 2024, 38(1): 010105. doi: 10.11858/gywlxb.20230783
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Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6

doi: 10.11858/gywlxb.20230783
  • 1.

    Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, Hebei, China

  • 2.

    State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275, Guangdong, China

  • 3.

    Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, School of Chemistry, Sun Yat-sen University, Guangzhou 510275, Guangdong, China

  • 4.

    School of Science, Hainan University, Haikou 570228, Hainan, China

Funds:  National Natural Science Foundation of China (22090041, 11974432, 92165204); National Key Research and Development Program of China (2018YFA0306001, 2022YFA1402802); Guangdong Basic and Applied Basic Research Foundation (2019A1515011337); Natural Science Foundation of Hebei Province (A2021203010); Leading Talent Program of Guangdong Special Projects (201626003); International Quantum Academy of Shenzhen (SIQSE202102); Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069)
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  • Author Bio:

    LI Jun (1987－ ), male, lecturer, primarily engaged in research related to computational physics simulations. E-mail: ljcj007@ysu.edu.cn

  • Corresponding author: YAO Daoxin (1973－), male, professor, primarily engaged in research on condensed matter theory. E-mail: yaodaox@mail.sysu.edu.cn; LI Manrong (1977－), male, professor, primarily engaged in research on the physics and chemistry of materials under extreme conditions. E-mail: limanrong@mail.sysu.edu.cn
  • Received Date: 08 Nov 2023
  • Rev Recd Date: 25 Dec 2023
  • Accepted Date: 25 Dec 2023
  • Issue Publish Date: 05 Feb 2024
    Abstract
  • We present a theoretical approach for predicting the electron configuration, polymorph, synthesis condition, and physical properties of complex magnetic double perovskite compounds. Our method is reasonable and computationally efficient, allowing us to identify an antiferromagnetic (AFM) metallic material, namely Mn2FeOsO6, with a high AFM Néel transition temperature (TN). Through extensive analysis, we demonstrate that Mn2FeOsO6 possesses a high density of states near the Fermi level and an AFM configuration, resulting in a zero total magnetic moment. Our findings suggest that the expectedTN of Mn2FeOsO6 is as high as 680 K, representing a potential breakthrough in the field of spintronics. We have also constructed a sophisticated magnetic model for this material, and obtained a reasonably reliable magnetic excitation spectrum potentially comparable with neutron scattering spectra. This theoretical approach provides synthesis conditions that are consistent with many synthesized double perovskite compounds in experiments, and it holds promise for the prediction of other complex magnetic configurations. Our study may play a key role in the big data prediction of novel double perovskite materials.

     

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    • References(74)
  • [1]
    FUSIL S, GARCIA V, BARTHÉLÉMY A, et al. Magnetoelectric devices for spintronics [J]. Annual Review of Materials Research, 2014, 44: 91–116. doi: 10.1146/annurev-matsci-070813-113315
    [2]
    KOBAYASHI K I, KIMURA T, SAWADA H, et al. Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure [J]. Nature, 1998, 395(6703): 677–680. doi: 10.1038/27167
    [3]
    ZHOU J P, DASS R, YIN H Q, et al. Enhancement of room temperature magnetoresistance in double perovskite ferrimagnets [J]. Journal of Applied Physics, 2000, 87(9): 5037–5039. doi: 10.1063/1.373240
    [4]
    SERRAT D, DE TERESA J M, IBARRA M R. Double perovskites with ferromagnetism above room temperature [J]. Journal of Physics: Condensed Matter, 2007, 19(2): 023201. doi: 10.1088/0953-8984/19/2/023201
    [5]
    MORROW R, MISHRA R, RESTREPO O D, et al. Independent ordering of two interpenetrating magnetic sublattices in the double perovskite Sr2CoOsO6 [J]. Journal of the American Chemical Society, 2013, 135(50): 18824–18830. doi: 10.1021/ja407342w
    [6]
    FENG H L, ARAI M, MATSUSHITA Y, et al. High-temperature ferrimagnetism driven by lattice distortion in double perovskite Ca2FeOsO6 [J]. Journal of the American Chemical Society, 2014, 136(9): 3326–3329. doi: 10.1021/ja411713q
    [7]
    CHEN J, WANG X, HU Z W, et al. Enhanced magnetization of the highest- TC ferrimagnetic oxide Sr2CrOsO6 [J]. Physical Review B, 2020, 102(18): 184418. doi: 10.1103/PhysRevB.102.184418
    [8]
    KROCKENBERGER Y, MOGARE K, REEHUIS M, et al. Sr2CrOsO6: end point of a spin-polarized metal-insulator transition by 5 d band filling [J]. Physical Review B, 2007, 75(2): 020404. doi: 10.1103/PhysRevB.75.020404
    [9]
    WAKABAYASHI Y K, KROCKENBERGER Y, TSUJIMOTO N, et al. Ferromagnetism above 1 000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6 [J]. Nature Communications, 2019, 10(1): 535.
    [10]
    LI R J, ZHU X Z, FU Q F, et al. Nanosheet-based Nb12O29 hierarchical microspheres for enhanced lithium storage [J]. Chemical Communications, 2019, 55(17): 2493–2496. doi: 10.1039/C8CC09924C
    [11]
    MCCALL S, CAO G, CROW J E, et al. Metamagnetism of single crystal Ca3Ru2O7 in high magnetic fields [J]. Physica B: Condensed Matter, 1998, 246/247: 144–148. doi: 10.1016/S0921-4526(98)00042-8
    [12]
    KOMAREK A C, STRELTSOV S V, ISOBE M, et al. CaCrO3: an anomalous antiferromagnetic metallic oxide [J]. Physical Review Letters, 2008, 101(16): 167204. doi: 10.1103/PhysRevLett.101.167204
    [13]
    WANG B X, ROSENKRANZ S, RUI X, et al. Antiferromagnetic defect structure in LaNiO3– δ single crystals [J]. Physical Review Materials, 2018, 2(6): 064404. doi: 10.1103/PhysRevMaterials.2.064404
    [14]
    LI M R, RETUERTO M, WALKER D, et al. Magnetic-structure-stabilized polarization in an above-room-temperature ferrimagnet [J]. Angewandte Chemie International Edition, 2014, 53(40): 10774–10778. doi: 10.1002/anie.201406180
    [15]
    LI M R, MCCABE E E, STEPHENS P W, et al. Magnetostriction-polarization coupling in multiferroic Mn2MnWO6 [J]. Nature Communications, 2017, 8(1): 2037. doi: 10.1038/s41467-017-02003-3
    [16]
    LI M R, RETUERTO M, DENG Z, et al. Giant magnetoresistance in the half-metallic double-perovskite ferrimagnet Mn2FeReO6 [J]. Angewandte Chemie, 2015, 127(41): 12237–12241. doi: 10.1002/ange.201506456
    [17]
    LI M R, RETUERTO M, STEPHENS P W, et al. Low-temperature cationic rearrangement in a bulk metal oxide [J]. Angewandte Chemie International Edition, 2016, 55(34): 9862–9867. doi: 10.1002/anie.201511360
    [18]
    MORROW R, SOLIZ J R, HAUSER A J, et al. The effect of chemical pressure on the structure and properties of A2CrOsO6 (A = Sr, Ca) ferrimagnetic double perovskite [J]. Journal of Solid State Chemistry, 2016, 238: 46–52. doi: 10.1016/j.jssc.2016.02.025
    [19]
    HOU Y S, XIANG H J, GONG X G. Lattice-distortion induced magnetic transition from low-temperature antiferromagnetism to high-temperature ferrimagnetism in double perovskites A2FeOsO6 (A = Ca, Sr) [J]. Scientific Reports, 2015, 5(1): 13159. doi: 10.1038/srep13159
    [20]
    NAVEEN K, REEHUIS M, ADLER P, et al. Reentrant magnetism at the borderline between long-range antiferromagnetic order and spin-glass behavior in the B-site disordered perovskite system Ca2− x Sr x FeRuO6 [J]. Physical Review B, 2018, 98(22): 224423. doi: 10.1103/PhysRevB.98.224423
    [21]
    ANDERSON M T, GREENWOOD K B, TAYLOR G A, et al. B-cation arrangements in double perovskites [J]. Progress in Solid State Chemistry, 1993, 22(3): 197–233. doi: 10.1016/0079-6786(93)90004-B
    [22]
    GIBB T C. A study of superexchange interactions in the perovskite Sr2FeRuO6 by Monte Carlo analysis [J]. Journal of Materials Chemistry, 2005, 15(37): 4015–4019. doi: 10.1039/b506752a
    [23]
    CHANG J, LEE K, JUNG M H, et al. Emergence of room-temperature magnetic ordering in artificially fabricated ordered-double-perovskite Sr2FeRuO6 [J]. Chemistry of Materials, 2011, 23(11): 2693–2696. doi: 10.1021/cm200454z
    [24]
    LI M R, CROFT M, STEPHENS P W, et al. Mn2FeWO6: a new Ni3TeO6-type polar and magnetic oxide [J]. Advanced Materials, 2015, 27(13): 2177–2181. doi: 10.1002/adma.201405244
    [25]
    TAN X Y, MCCABE E E, ORLANDI F, et al. MnFe0.5Ru0.5O3: an above-room-temperature antiferromagnetic semiconductor [J]. Journal of Materials Chemistry C, 2019, 7(3): 509–522. doi: 10.1039/C8TC05059G
    [26]
    FRANK C E, MCCABE E E, ORLANDI F, et al. Mn2CoReO6: a robust multisublattice antiferromagnetic perovskite with small A-site cations [J]. Chemical Communications, 2019, 55(23): 3331–3334. doi: 10.1039/C9CC00038K
    [27]
    LI M R, STEPHENS P W, CROFT M, et al. Mn2(Fe0.8Mo0.2)MoO6: a double perovskite with multiple transition metal sublattice magnetic effects [J]. Chemistry of Materials, 2018, 30(14): 4508–4514. doi: 10.1021/acs.chemmater.8b00250
    [28]
    CAI G H, GREENBLATT M, LI M R. Polar magnets in double corundum oxides [J]. Chemistry of Materials, 2017, 29(13): 5447–5457. doi: 10.1021/acs.chemmater.7b01567
    [29]
    LI M R, HODGES J P, RETUERTO M, et al. Mn2MnReO6: synthesis and magnetic structure determination of a new transition-metal-only double perovskite canted antiferromagnet [J]. Chemistry of Materials, 2016, 28(9): 3148–3158. doi: 10.1021/acs.chemmater.6b00755
    [30]
    ARÉVALO-LÓPEZ A M, MCNALLY G M, ATTFIELD J P. Large magnetization and frustration switching of magnetoresistance in the double-perovskite ferrimagnet Mn2FeReO6 [J]. Angewandte Chemie International Edition, 2015, 54(41): 12074–12077. doi: 10.1002/anie.201506540
    [31]
    ARÉVALO-LÓPEZ A M, STEGEMANN F, ATTFIELD J P. Competing antiferromagnetic orders in the double perovskite Mn2MnReO6 (Mn3ReO6) [J]. Chemical Communications, 2016, 52(32): 5558–5560. doi: 10.1039/C6CC01290F
    [32]
    VASALA S, KARPPINEN M. A2B 'B ''O6 perovskites: a review [J]. Progress in Solid State Chemistry, 2015, 43(1/2): 1–36. doi: 10.1016/j.progsolidstchem.2014.08.001
    [33]
    GILIOLI E, EHM L. High pressure and multiferroics materials: a happy marriage [J]. IUCrJ, 2014, 1(6): 590–603. doi: 10.1107/S2052252514020569
    [34]
    BELIK A A, YI W. High-pressure synthesis, crystal chemistry and physics of perovskites with small cations at the A site [J]. Journal of Physics: Condensed Matter, 2014, 26(16): 163201. doi: 10.1088/0953-8984/26/16/163201
    [35]
    SHANNON R D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides [J]. Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, 1976, 32(5): 751–767.
    [36]
    SCHULZ H, BAYER G. Structure determination of Mg3TeO6 [J]. Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry, 1971, 27(4): 815–821. doi: 10.1107/S0567740871002954
    [37]
    SELB E, DECLARA L, BAYARJARGAL L, et al. Crystal structure and properties of a UV-transparent high-pressure polymorph of Mg3TeO6 with second harmonic generation response [J]. European Journal of Inorganic Chemistry, 2019, 2019(43): 4668–4676. doi: 10.1002/ejic.201900998
    [38]
    GHOSH A, CHEN K H, QIU X S, et al. Anisotropy in the magnetic interaction and lattice-orbital coupling of single crystal Ni3TeO6 [J]. Scientific Reports, 2018, 8(1): 15779. doi: 10.1038/s41598-018-33976-w
    [39]
    FERNÁNDEZ-CATALÁ J, SINGH H, WANG S B, et al. Hydrothermal synthesis of Ni3TeO6 and Cu3TeO6 nanostructures for magnetic and photoconductivity applications [J]. ACS Applied Nano Materials, 2023, 6(6): 4887–4897. doi: 10.1021/acsanm.3c00630
    [40]
    HAN Y F, ZENG Y J, HENDRICKX M, et al. Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling [J]. Journal of the American Chemical Society, 2020, 142(15): 7168–7178. doi: 10.1021/jacs.0c01814
    [41]
    FUJITA K, KAWAMOTO T, YAMADA I, et al. LiNbO3-type InFeO3: room-temperature polar magnet without second-order Jahn-Teller active ions [J]. Chemistry of Materials, 2016, 28(18): 6644–6655. doi: 10.1021/acs.chemmater.6b02783
    [42]
    VARGA T, KUMAR A, VLAHOS E, et al. Coexistence of weak ferromagnetism and ferroelectricity in the high pressure LiNbO3-type phase of FeTiO3 [J]. Physical Review Letters, 2009, 103(4): 047601. doi: 10.1103/PhysRevLett.103.047601
    [43]
    BELIK A A, STEFANOVICH S Y, LAZORYAK B I, et al. BiInO3: a polar oxide with GdFeO3-type perovskite structure [J]. Chemistry of Materials, 2006, 18(7): 1964–1968. doi: 10.1021/cm052627s
    [44]
    VASYLECHKO L, MATKOVSKII A, SAVYTSKII D, et al. Crystal structure of GdFeO3-type rare earth gallates and aluminates [J]. Journal of Alloys and Compounds, 1999, 291(1/2): 57–65. doi: 10.1016/S0925-8388(99)00247-9
    [45]
    MALYI O I, DALPIAN G M, ZHAO X G, et al. Realization of predicted exotic materials: the burden of proof [J]. Materials Today, 2020, 32: 35–45. doi: 10.1016/j.mattod.2019.08.003
    [46]
    LUFASO M W, WOODWARD P M. Prediction of the crystal structures of perovskites using the software program SPuDS [J]. Acta Crystallographica Section B: Structural Science, 2001, 57(6): 725–738. doi: 10.1107/S0108768101015282
    [47]
    BARTEL C J, SUTTON C, GOLDSMITH B R, et al. New tolerance factor to predict the stability of perovskite oxides and halides [J]. Science Advances, 2019, 5(2): eaav0693. doi: 10.1126/sciadv.aav0693
    [48]
    FILIP M R, GIUSTINO F. The geometric blueprint of perovskites [J]. Proceedings of the National Academy of Sciences of the United States of America, 2018, 115(21): 5397–5402. doi: 10.1073/pnas.1719179115
    [49]
    SUN Q D, YIN W J. Thermodynamic stability trend of cubic perovskites [J]. Journal of the American Chemical Society, 2017, 139(42): 14905–14908. doi: 10.1021/jacs.7b09379
    [50]
    CHEN P, LIU B G. Giant ferroelectric polarization and electric reversal of strong spontaneous magnetization in multiferroic Bi2FeMoO6 [J]. Journal of Magnetism and Magnetic Materials, 2017, 441: 497–502. doi: 10.1016/j.jmmm.2017.06.019
    [51]
    CHEN P, GRISOLIA M N, ZHAO H J, et al. Energetics of oxygen-octahedra rotations in perovskite oxides from first principles [J]. Physical Review B, 2018, 97(2): 024113. doi: 10.1103/PhysRevB.97.024113
    [52]
    SU H P, LI S F, HAN Y F, et al. Predicted polymorph manipulation in an exotic double perovskite oxide [J]. Journal of Materials Chemistry C, 2019, 7(39): 12306–12311. doi: 10.1039/C9TC03367J
    [53]
    HAN Y F, WU M X, GUI C R, et al. Data-driven computational prediction and experimental realization of exotic perovskite-related polar magnets [J]. NPJ Quantum Materials, 2020, 5(1): 92. doi: 10.1038/s41535-020-00294-2
    [54]
    MURNAGHAN F D. The compressibility of media under extreme pressures [J]. Proceedings of the National Academy of Sciences of the United States of America, 1944, 30(9): 244–247. doi: 10.1073/pnas.30.9.244
    [55]
    HALDER A, GHOSH A, DASGUPTA T S. Machine-learning-assisted prediction of magnetic double perovskites [J]. Physical Review Materials, 2019, 3(8): 084418. doi: 10.1103/PhysRevMaterials.3.084418
    [56]
    HALDER A, NAFDAY D, SANYAL P, et al. Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties [J]. NPJ Quantum Materials, 2018, 3(1): 17. doi: 10.1038/s41535-018-0091-6
    [57]
    ZHAO H J, ÍÑIGUEZ J, REN W, et al. Atomistic theory of hybrid improper ferroelectricity in perovskites [J]. Physical Review B, 2014, 89(17): 174101. doi: 10.1103/PhysRevB.89.174101
    [58]
    BENEDEK N A, FENNIE C J. Why are there so few perovskite ferroelectrics [J]. The Journal of Physical Chemistry C, 2013, 117(26): 13339–13349. doi: 10.1021/jp402046t
    [59]
    HOWARD C J, KENNEDY B J, WOODWARD P M. Ordered double perovskites—a group-theoretical analysis [J]. Acta Crystallographica Section B, 2003, 59(4): 463–471. doi: 10.1107/S0108768103010073
    [60]
    GLAZER A M. The classification of tilted octahedra in perovskites [J]. Acta Crystallographica Section B, 1972, 28(11): 3384–3392.
    [61]
    RONDINELLI J M, MAY S J, FREELAND J W. Control of octahedral connectivity in perovskite oxide heterostructures: an emerging route to multifunctional materials discovery [J]. MRS Bulletin, 2012, 37(3): 261–270. doi: 10.1557/mrs.2012.49
    [62]
    ZHOU Q D, TAN T Y, KENNEDY B J, et al. Crystal structures and phase transitions in Sr doped Ba2InTaO6 perovskites [J]. Journal of Solid State Chemistry, 2013, 206: 122–128. doi: 10.1016/j.jssc.2013.08.007
    [63]
    FU W T, GÖTZ R J, IJDO D J W. On the symmetry and crystal structures of Ba2LaIrO6 [J]. Journal of Solid State Chemistry, 2010, 183(2): 419–424. doi: 10.1016/j.jssc.2009.12.006
    [64]
    GUENNOU M, BOUVIER P, CHEN G S, et al. Multiple high-pressure phase transitions in BiFeO3 [J]. Physical Review B, 2011, 84(17): 174107. doi: 10.1103/PhysRevB.84.174107
    [65]
    XIE T, GROSSMAN J C. Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties [J]. Physical Review Letters, 2018, 120(14): 145301. doi: 10.1103/PhysRevLett.120.145301
    [66]
    WANG Y C, MA Y M. Perspective: crystal structure prediction at high pressures [J]. The Journal of Chemical Physics, 2014, 140(4): 040901. doi: 10.1063/1.4861966
    [67]
    KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals [J]. Physical Review B, 1993, 47(1): 558–561. doi: 10.1103/PhysRevB.47.558
    [68]
    KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758–1775. doi: 10.1103/PhysRevB.59.1758
    [69]
    KRESSE G, HAFNER J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium [J]. Physical Review B, 1994, 49(20): 14251–14269. doi: 10.1103/PhysRevB.49.14251
    [70]
    BLÖCHL P E. Projector augmented-wave method [J]. Physical Review B, 1994, 50(24): 17953–17979. doi: 10.1103/PhysRevB.50.17953
    [71]
    PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865–3868. doi: 10.1103/PhysRevLett.77.3865
    [72]
    TOTH S, LAKE B. Linear spin wave theory for single-Q incommensurate magnetic structures [J]. Journal of Physics: Condensed Matter, 2015, 27(16): 166002. doi: 10.1088/0953-8984/27/16/166002
    [73]
    SOLANA-MADRUGA E, ALHARBI, K N, HERZ M, et al. Unconventional magnetism in the high pressure ‘all transition metal’ double perovskite Mn2NiReO6 [J]. Chemical Communications, 2020, 56(83): 12574–12577. doi: 10.1039/D0CC04756B
    [74]
    LI S D, CHEN P, LIU B G. Promising ferrimagnetic double perovskite oxides towards high spin polarization at high temperature [J]. AIP Advances, 2013, 3(1): 012107. doi: 10.1063/1.4775352
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