- Physical Review Journals
All JournalsPhysics Magazine

Physical Review Materials

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Single-crystal growth and physical properties of the antiferromagnetic double perovskite Ba2CoMoO6

A. R. N. Hanna1,*, M. M. Ferreira-Carvalho2,3, S. H. Chen2, C. F. Chang2, C. Y. Kuo4,5, A. T. M. N. Islam1, R. Feyerherm1, L. H. Tjeng2, and B. Lake1,6,†

  • *Contact author: Abanoub.Hanna@helmholtz-berlin.de
  • †Contact author: Bella.lake@helmholtz-berlin.de
PDF

Phys. Rev. Materials 10, 103402 – Published 27 October, 2026

DOI: https://doi.org/10.1103/6l9n-djww

Abstract

This work presents a comprehensive investigation of the structural, magnetic, and electronic properties of the double perovskite Ba2CoMoO6 (BCMO). Single crystals were grown via floating-zone and Czochralski growth techniques and characterized using a set of complementary methods. X-ray diffraction analysis confirmed that BCMO crystallizes in a face-centered-cubic (fcc) structure with space group Fm-3m. Magnetic susceptibility measurements exhibit antiferromagnetic ordering below TN=20.1(1) K. A spin-flop transition is observed at 26.5 kOe. Heat capacity measurements and entropy analysis are consistent with a Jeff=1/2 ground state for Co2+ ions. X-ray absorption spectroscopy provided insight into the local electronic structure, revealing the spin-orbit and crystal-field effects. The cluster-model analysis yields a g factor of 4.36, consistent with a spin-orbit-entangled ground state. Surface photovoltage spectroscopy demonstrates a strong near-surface optical response with an onset near 1.5 eV and a pronounced feature at 2.65 eV, consistent with visible-range Co-O-Mo transitions in line with related Ba-based double perovskites, highlighting its potential for spintronic and energy-conversion applications.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (57)

  1. K. I. Kobayashi, T. Kimura, H. Sawada, K. Terakura, and Y. Tokura, Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure, Nature (London) 395, 677 (1998).
  2. H. Mutch, O. Mustonen, H. C. Walker, P. J. Baker, G. B. G. Stenning, F. C. Coomer, and E. J. Cussen, Long- and short-range magnetism in the frustrated double perovskite Ba2MnWo6, Phys. Rev. Mater. 4, 014408 (2020).
  3. S. Liu, Y. Cheng, S. Yan, J. He, L. Deng, and H. Luo, Unravelling the electromagnetic behavior in ordered double-perovskite Sr2FeMoO6, J. Electron. Mater. 51, 3430 (2022).
  4. L. A. Muscarella and E. M. Hutter, Halide double-perovskite semiconductors beyond photovoltaics, ACS Energy Lett. 7, 2128 (2022).
  5. D. C. Binwal, P. P. Mudoi, D. P. Panda, and P. Vishnoi, Molybdenum chloride double perovskites: Dimensionality control of optical and magnetic properties, Chem. Sci. 14, 3982 (2023).
  6. H. L. Feng, S. Calder, M. P. Ghimire, Y. H. Yuan, Y. Shirako, Y. Tsujimoto, Y. Matsushita, Z. Hu, C. Y. Kuo, L. H. Tjeng, T. W. Pi, Y. L. Soo, J. He, M. Tanaka, Y. Katsuya, M. Richter, and K. Yamaura, Ba2NiOsO6: A Dirac-Mott insulator with ferromagnetism near 100 K, Phys. Rev. B 94, 235158 (2016).
  7. M. Vogl, R. Morrow, A. A. Aczel, R. B. Rodriguez, A. U. B. Wolter, S. Wurmehl, S. Aswartham, and B. Büchner, Complex magnetic properties in the mixed 4f−5d double perovskite iridates X2ZnIrO6 (X=Nd, Sm, Eu, Gd), Phys. Rev. Mater. 4, 054413 (2020).
  8. A. Rachedi, R. Baghdad, and A. Nacef, Magnetic, optoelectronic and thermodynamic properties of the double perovskite Ba2NiWO6 in its stable antiferromagnetic phase, Optik 227, 166032 (2021).
  9. H. L. Feng, Z. Deng, C. U. Segre, M. Croft, S. H. Lapidus, C. E. Frank, Y. Shi, C. Jin, D. Walker, and M. Greenblatt, High-pressure synthesis of double perovskite Ba2NiIrO6: In search of a ferromagnetic insulator, Inorg. Chem. 60, 1241 (2021).
  10. T. Burnus, Z. Hu, M. W. Haverkort, J. C. Cezar, D. Flahaut, V. Hardy, A. Maignan, N. B. Brookes, A. Tanaka, H. H. Hsieh, H. J. Lin, C. T. Chen, and L. H. Tjeng, Valence, spin, and orbital state of Co ions in one-dimensional Ca3Co2O6: An x-ray absorption and magnetic circular dichroism study, Phys. Rev. B 74, 245111 (2006).
  11. T. Burnus, Z. Hu, H. H. Hsieh, V. L. J. Joly, P. A. Joy, M. W. Haverkort, H. Wu, A. Tanaka, H. J. Lin, C. T. Chen, and L. H. Tjeng, Local electronic structure and magnetic properties of LaMn0.5Co0.5O3 studied by x-ray absorption and magnetic circular dichroism spectroscopy, Phys. Rev. B 77, 125124 (2008).
  12. H. J. Lin, Y. Y. Chin, Z. Hu, G. J. Shu, F. C. Chou, H. Ohta, K. Yoshimura, S. Hébert, A. Maignan, A. Tanaka, L. H. Tjeng, and C. T. Chen, Local orbital occupation and energy levels of Co in NaxCoO2: A soft x-ray absorption study, Phys. Rev. B 81, 115138 (2010).
  13. Y. Y. Chin, Z. Hu, H. J. Lin, S. Agrestini, J. Weinen, C. Martin, S. Hébert, A. Maignan, A. Tanaka, J. C. Cezar, N. B. Brookes, Y. F. Liao, K. D. Tsuei, C. T. Chen, D. I. Khomskii, and L. H. Tjeng, Spin-orbit coupling and crystal-field distortions for a low-spin 3d5 state in BaCoO3, Phys. Rev. B 100, 205139 (2019).
  14. Y. Y. Chin, Z. Hu, Y. Shimakawa, J. Yang, Y. Long, A. Tanaka, L. H. Tjeng, H. J. Lin, and C. T. Chen, Charge and spin degrees of freedom in A-site ordered YCu3Co4O12 and CaCu3Co4O12, Phys. Rev. B 103, 115149 (2021).
  15. Q. Che, M. Ghiasi, L. Braglia, M. L. J. Peerlings, S. Mauri, P. Torelli, P. de Jongh, and F. M. F. de Groot, Operando soft x-ray absorption of LaMn1−xCoxO3 perovskites for CO oxidation, ACS Catal. 14, 11243 (2024).
  16. F. Lloret, M. Julve, J. Cano, R. Ruiz-García, and E. Pardo, Magnetic properties of six-coordinated high-spin cobalt(II) complexes: Theoretical background and its application, Inorganica Chim. Acta 361, 3432 (2008).
  17. M. J. Martínez-Lope, J. A. Alonso, M. T. Casais, and M. T. Fernández-Díaz, Preparation, crystal and magnetic structure of the double perovskites Ba2CoBO6 (B = Mo, W), Eur. J. Inorg. Chem. 2002, 2463 (2002).
  18. A. R. N. Hanna, A. T. M. N. Islam, C. Ritter, S. Luther, R. Feyerherm, and B. Lake, Growth of Ba2CoWO6 single crystals and their magnetic, thermodynamic and electronic properties, J. Phys. Condens. Matter 36, 505801 (2024).
  19. Q. Yao, S. Y. Lv, Z. Yu, Y. C. Chang, C. W. Pao, Z. Hu, L. M. Yang, X. Huang, Q. Shao, and J. Lu, Face-centered cubic ruthenium nanocrystals with promising thermal stability and electrocatalytic performance, ACS Catal. 13, 11023 (2023).
  20. R. L. Zhang, L. Damewood, Y. J. Zeng, H. Z. Xing, C. Y. Fong, L. H. Yang, R. W. Peng, and C. Felser, Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect, J. Appl. Phys. 122, 013901 (2017).
  21. T. Hirama, N. Tsujii, H. Kitazawa, and G. Kido, La-substitution effects on double perovskite compound Ba2CoMoO6, Phys. B Condens. Matter 359–361, 1336 (2005).
  22. C. Meneghini, S. Ray, F. Liscio, F. Bardelli, S. Mobilio, and D. D. Sarma, Nature of “disorder” in the ordered double perovskite Sr2FeMoO6, Phys. Rev. Lett. 103, 046403 (2009).
  23. X. Wang, J. Zhang, Z. Pan, D. Lu, M. Pi, X. Ye, C. Dong, J. Chen, K. Chen, F. Radu, S. Francoual, S. Agrestini, Z. Hu, C. F. Chang, A. Tanaka, K. Yamaura, Y. Shen, and Y. Long, X-ray absorption spectroscopic study of the transition-metal-only double perovskite oxide Mn2CoReO6, J. Phys. Chem. C 128, 15668 (2024).
  24. J. Rodríguez-Carvajal, Recent advances in magnetic structure determination by neutron powder diffraction, Phys. B Condens. Matter 192, 55 (1993).
  25. H. M. Tsai, H. W. Fu, C. Y. Kuo, L. J. Huang, C. S. Lee, C. Y. Hua, K. Y. Kao, H. J. Lin, H. S. Fung, S. C. Chung, C. F. Chang, A. Chainani, L. H. Tjeng, and C. T. Chen, A submicron soft x-ray active grating monochromator beamline for ultra-high resolution angle-resolved photoemission spectroscopy, AIP Conf. Proc. 2054, 060047 (2019).
  26. See Supplemental Material at http://link.aps.org/supplemental/10.1103/6l9n-djww for additional details on analysis of magnetic susceptibility and XPS measurements. Supporting Information available for this article includes additional magnetic characterization of Ba2CoMoO6, comprising a Lloret-model treatment of the [111] crystal to account for the spin-orbit-coupled Co2+ response. It also includes XPS measurements and core-level fitting of the Mo 3d region, which establish the exclusively Mo6+ valence state. The relevant data are presented in Figs. SI-1 through SI-3 and Tables SI-1–SI-2, which includes Refs.  [16, 53, 54, 55, 56, 57].
  27. S. Mugiraneza and A. M. Hallas, Tutorial: A beginner's guide to interpreting magnetic susceptibility data with the Curie-Weiss law, Commun. Phys. 5, 95 (2022).
  28. P. M. Sarte, R. A. Cowley, E. E. Rodriguez, E. Pachoud, D. Le, V. García-Sakai, J. W. Taylor, C. D. Frost, D. Prabhakaran, C. MacEwen, A. Kitada, A. J. Browne, M. Songvilay, Z. Yamani, W. J. L. Buyers, J. P. Attfield, and C. Stock, Disentangling orbital and spin exchange interactions for Co2+ on a rocksalt lattice, Phys. Rev. B 98, 024415 (2018).
  29. A. N. Bogdanov, A. V. Zhuravlev, and U. K. Rößler, Spin-flop transition in uniaxial antiferromagnets: Magnetic phases, reorientation effects, and multidomain states, Phys. Rev. B 75, 094425 (2007).
  30. A. J. Achkar, T. Z. Regier, E. J. Monkman, K. M. Shen, and D. G. Hawthorn, Determination of total x-ray absorption coefficient using non-resonant x-ray emission, Sci. Rep. 1, 182 (2011).
  31. A. J. Achkar, T. Z. Regier, H. Wadati, Y. J. Kim, H. Zhang, and D. G. Hawthorn, Bulk sensitive x-ray absorption spectroscopy free of self-absorption effects, Phys. Rev. B 83, 081106(R) (2011).
  32. M. M. Ferreira-Carvalho, S. Rößler, C. F. Chang, Z. Hu, S. M. Valvidares, P. Gargiani, M. W. Haverkort, P. K. Mukharjee, P. Gegenwart, A. A. Tsirlin, and L. H. Tjeng, Trigonal distortion in the Kitaev candidate honeycomb magnet BaCo2(AsO4)2, Phys. Rev. B 112, 125135 (2025).
  33. F. M. F. de Groot, X-ray absorption and dichroism of transition metals and their compounds, J. Electron Spectrosc. Relat. Phenom. 67, 529 (1994).
  34. A. Tanaka and T. Jo, Resonant 3d, 3p and 3s photoemission in transition metal oxides predicted at 2p threshold, J. Phys. Soc. Jpn. 63, 2788 (1994).
  35. M. W. Haverkort, M. Zwierzycki, and O. K. Andersen, Multiplet ligand-field theory using Wannier orbitals, Phys. Rev. B 85, 165113 (2012).
  36. K. Koepernik and H. Eschrig, Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme, Phys. Rev. B 59, 1743 (1999).
  37. M. W. Haverkort, G. Sangiovanni, P. Hansmann, A. Toschi, Y. Lu, and S. Macke, Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean-field theory, Europhys. Lett. 108, 57004 (2014).
  38. Y. Lu, M. Höppner, O. Gunnarsson, and M. W. Haverkort, Efficient real-frequency solver for dynamical mean-field theory, Phys. Rev. B 90, 085102 (2014).
  39. quanty version 0.81, https://www.quanty.org.
  40. Parameter set: Udd = 6.5 eV, Upd = 8.2 eV, charge transfer energy Δ=6.5 eV, SOC = 0.066 eV, ionic crystal field 10Dq(ion) = 0.45 eV, hybridization V(eg) = 1.59 eV, V(t2g) = 0.67 eV, ligand crystal field = 0.8 eV. Slater integrals reduced to 70% of Hartree-Fock values.
  41. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, in Core-Level Spectroscopy in Condensed Systems (Springer, Berlin, Heidelberg, 1988), pp. 82–98.
  42. S. P. Cramer, F. M. F. DeGroot, Y. Ma, C. T. Chen, F. Sette, C. A. Kipke, D. M. Eichhorn, M. K. Chan, W. H. Armstrong, E. Libby, G. Christou, S. Brooker, V. McKee, O. C. Mullins, and J. C. Fuggle, Ligand field strengths and oxidation states from manganese L-edge spectroscopy, J. Am. Chem. Soc. 113, 7937 (1991).
  43. R. P. Wang, B. Liu, R. J. Green, M. U. Delgado-Jaime, M. Ghiasi, T. Schmitt, M. M. van Schooneveld, and F. M. F. de Groot, Charge-transfer analysis of 2p3d resonant inelastic x-ray scattering of cobalt sulfide and halides, J. Phys. Chem. C 121, 24919 (2017).
  44. L. Kronik, Surface photovoltage phenomena: Theory, experiment, and applications, Surf. Sci. Rep. 37, 1 (1999).
  45. T. Dittrich and S. Fengler, Surface photovoltage spectroscopy of ultrawide bandgap materials, Phys. Status Solidi Rapid Res. Lett. 19, 2400384 (2025).
  46. A. Suzuki and T. Oku, Effects of transition metals incorporated into perovskite crystals on the electronic structures and magnetic properties by first-principles calculation, Heliyon 4, e00755 (2018).
  47. C. Deluque-Toro, A. Gil-Rebaza, J. Villa-Hernández, D. Landínez-Téllez, and J. Roa-Rojas, Half-metallic electronic feature and thermophysical properties of the Ba2CoMoO6 perovskite-like cobalt molybdate, Rev. UIS Ing. 19, 213 (2020).
  48. C. E. Deluque Toro, V. E. Vergara, A. V. Gil Rebaza, D. A. Landínez Téllez, and J. Roa-Rojas, Ground state structural, lattice dynamic, thermodynamic and optical properties of the Ba2CaMoO6 ordered perovskite, Physica B 666, 415132 (2023).
  49. M. Ait Haddouch, A. Abbassi, Y. Aharbil, H. Labrim, Y. Tamraoui, F. Mirinioui, A. Benyoussef, L. Laânab, and S. Benmokhtar, Structural, electronic and optical properties of double perovskite oxide BaSrMgTeO6, J. Appl. Surf. Interfaces 1, 1 (2017).
  50. M. Nabi, S. S. Padelkar, J. J. Jasieniak, A. N. Simonov, and A. Alam, Lead-free magnetic double perovskites for photovoltaic and photocatalysis applications, Phys. Rev. Appl. 21, 014063 (2024).
  51. S. Bazrafshan, J. He, and S. S. Naghavi, Charting Ba-based double perovskite oxides for visible-light-driven photocatalytic water splitting, J. Phys. Chem. C 127, 3968 (2023).
  52. Z. Ghorbani and M. H. Ehsani, Photocatalytic activity and magnetic properties of Ba2FeMoO6 ferromagnetic double perovskite, Heliyon 10, e29792 (2024).
  53. G. A. Bain and J. F. Berry, Diamagnetic corrections and Pascal's constants, J. Chem. Educ. 85, 532 (2008).
  54. N. Fairley, V. Fernandez, M. Richard‐Plouet, C. Guillot-Deudon, J. Walton, E. Smith, D. Flahaut, M. Greiner, M. Biesinger, S. Tougaard, D. Morgan, and J. Baltrusaitis, Systematic and collaborative approach to problem solving using x-ray photoelectron spectroscopy, Appl. Surf. Sci. Adv. 5, 100112 (2021).
  55. G. Greczynski, Binding energy referencing in x-ray photoelectron spectroscopy: Expanded data set confirms that adventitious carbon aligns to the sample vacuum level, Appl. Surf. Sci. 670, 160666 (2024).
  56. P. F. Liu, S. Yang, L. R. Zheng, B. Zhang, and H. G. Yang, Mo6+ activated multimetal oxygen-evolving catalysts, Chem. Sci. 8, 3484 (2017).
  57. J. G. Choi and L. T. Thompson, XPS study of as-prepared and reduced molybdenum oxides, Appl. Surf. Sci. 93, 143 (1996).

Outline

Information

Phys. Rev. Materials 10, 103402– Published 27 October, 2026
  • Received 16 March 2026
  • Accepted 2 October 2026
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation