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Mu, Sai ; Yin, J. ; Samolyuk, G. D. ; Wimmer, S. ; Pei, Z. ; Eisenbach, M. ; Mankovsky, S. ; Ebert, H. ; Stocks, G. M.

Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys

Mu, Sai, Yin, J., Samolyuk, G. D., Wimmer, S., Pei, Z., Eisenbach, M., Mankovsky, S., Ebert, H. and Stocks, G. M. (2019) Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys. Phys. Rev. Materials 3, 014411.

Date of publication of this fulltext: 02 Jul 2019 08:49
Article
DOI to cite this document: 10.5283/epub.40391


Abstract

The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation (CPA) was employed to investigate the electronic, magnetic, and transport properties of medium-entropy face-centered-cubic (fcc) NiCoMn solid solution alloys. By comparing the CPA electronic structure with that from supercell calculations, we uncovered an unconventional CPA ground state, which correctly ...

The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation (CPA) was employed to investigate the electronic, magnetic, and transport properties of medium-entropy face-centered-cubic (fcc) NiCoMn solid solution alloys. By comparing the CPA electronic structure with that from supercell calculations, we uncovered an unconventional CPA ground state, which correctly distinguishes two equally populated Mn CPA components—with large spin moments but opposite orientations. Using the spin spiral calculations, we further demonstrated that this ground state is most energetically favorable in the presence of spin noncollinearity, and no significant longitudinal spin fluctuation is observed, justifying the applicability of the Heisenberg model. The finite-temperature magnetism was further studied using different approximations based on the Heisenberg model, and we found the Mn moments to be fully disordered at low temperature due to a small net effective Weiss field on Mn. In addition, the magnetic effect on the electron scattering at finite temperatures was evaluated and compared with other scattering mechanisms. Since the magnetization-induced electron scattering is almost saturated in the ground state, (full) spin disorder only yields a small addition to the resistivity, whereas the thermal displacements increase it modestly. Finally, we elucidate the role of hydrostatic pressure on the magnetic and transport properties. These findings reflect the importance of the magnetic signatures on the physical properties of alloys, and they provide a window into magnetism-controlled electronic structure and energy dissipation.



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    Details

    Item typeArticle
    Journal or Publication TitlePhys. Rev. Materials
    Publisher:American Physical Society
    Open Access Type:Due to SHERPA/RoMEO
    Volume:3
    Page Range:014411
    DateJanuary 2019
    InstitutionsUNSPECIFIED
    Identification Number
    ValueType
    10.1103/PhysRevMaterials.3.014411DOI
    Dewey Decimal Classification500 Science > 530 Physics
    StatusPublished
    RefereedYes, this version has been refereed
    Created at the University of RegensburgNo
    URN of the UB Regensburgurn:nbn:de:bvb:355-epub-403911
    Item ID40391

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