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

Abstract

In this work, 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 themore » magnetic and transport properties. In conclusion, 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Ludwig-Maximilians-Universität, Munchen (Germany)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1495942
Alternate Identifier(s):
OSTI ID: 1491620
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Mu, Sai, Yin, Junqi, Samolyuk, German D., Wimmer, Sebastian, Pei, Zongrui, Eisenbach, Markus, Mankovsky, Sergiy, Ebert, H., and Stocks, George Malcolm. Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.014411.
Mu, Sai, Yin, Junqi, Samolyuk, German D., Wimmer, Sebastian, Pei, Zongrui, Eisenbach, Markus, Mankovsky, Sergiy, Ebert, H., & Stocks, George Malcolm. Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys. United States. doi:10.1103/PhysRevMaterials.3.014411.
Mu, Sai, Yin, Junqi, Samolyuk, German D., Wimmer, Sebastian, Pei, Zongrui, Eisenbach, Markus, Mankovsky, Sergiy, Ebert, H., and Stocks, George Malcolm. Tue . "Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys". United States. doi:10.1103/PhysRevMaterials.3.014411. https://www.osti.gov/servlets/purl/1495942.
@article{osti_1495942,
title = {Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys},
author = {Mu, Sai and Yin, Junqi and Samolyuk, German D. and Wimmer, Sebastian and Pei, Zongrui and Eisenbach, Markus and Mankovsky, Sergiy and Ebert, H. and Stocks, George Malcolm},
abstractNote = {In this work, 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. In conclusion, 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.},
doi = {10.1103/PhysRevMaterials.3.014411},
journal = {Physical Review Materials},
number = 1,
volume = 3,
place = {United States},
year = {2019},
month = {1}
}

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