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Title: Magnetocaloric behavior in ternary europium indides EuT 5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials

The most favorable structures and the types of magnetic ordering predicted from first-principles-based methods in a family of closely related transition-metal-rich indides EuT 5In (T = Cu, Ag, Au) are gauged against relevant experiments. The EuT5In compounds adopt a different structure for each different coinage metal—EuCu 5In ( hR42; R$$\overline{3}$$m, a = 5.0933(7), c = 30.557(6) Å), EuAg 5In ( oP28; Pnma, a = 9.121(2), b = 5.645(1), c = 11.437(3) Å), and EuAu 5In ( tI14; I4/ mmm, a = 7.1740(3), c = 5.4425(3) Å)—and crystallize with the Sr 5Al 9, CeCu 6, and YbMo 2Al 4 structure types, respectively. EuCu 5In and EuAg 5In order antiferromagnetically at T N = 12 and 6 K, respectively, whereas EuAu 5In is ferromagnetic below T C = 13 K. EuCu 5In exhibits complex magnetism: after the initial drop at T N, the magnetization rises again below 8 K, and a weak metamagnetic-like transition occurs at 2 K in μ 0H = 1.8 T. The electronic heat capacity of EuCu 5In, γ = ~400 mJ/(mol K 2), points to strong electronic correlations. Spin-polarized densities of states suggest that the magnetic interactions in the three materials studied are supported via mixing 4 f and 5 d states of Eu. As a result, a chemical bonding analysis based on the Crystal Orbital Hamilton populations reveals the tendency to maximize overall bonding as a driving force to adopt a particular type of crystal structure.
Authors:
 [1] ;  [2] ; ORCiD logo [2] ; ORCiD logo [2] ;  [3] ;  [4] ;  [2] ; ORCiD logo [2]
  1. National Univ. of L'viv, L'viv (Ukraine); Charles Univ., Prague (Czech Republic)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. National Univ. of L'viv, L'viv (Ukraine)
  4. Charles Univ., Prague (Czech Republic)
Publication Date:
Report Number(s):
IS-J-9324
Journal ID: ISSN 0897-4756
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 6; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1357782

Bigun, Inna, Steinberg, Simon, Smetana, Volodymyr, Mudryk, Yaroslav, Kalychak, Yaroslav, Havela, Ladislav, Pecharsky, Vitalij, and Mudring, Anja -Verena. Magnetocaloric behavior in ternary europium indides EuT5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials. United States: N. p., Web. doi:10.1021/acs.chemmater.6b04782.
Bigun, Inna, Steinberg, Simon, Smetana, Volodymyr, Mudryk, Yaroslav, Kalychak, Yaroslav, Havela, Ladislav, Pecharsky, Vitalij, & Mudring, Anja -Verena. Magnetocaloric behavior in ternary europium indides EuT5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials. United States. doi:10.1021/acs.chemmater.6b04782.
Bigun, Inna, Steinberg, Simon, Smetana, Volodymyr, Mudryk, Yaroslav, Kalychak, Yaroslav, Havela, Ladislav, Pecharsky, Vitalij, and Mudring, Anja -Verena. 2017. "Magnetocaloric behavior in ternary europium indides EuT5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials". United States. doi:10.1021/acs.chemmater.6b04782. https://www.osti.gov/servlets/purl/1357782.
@article{osti_1357782,
title = {Magnetocaloric behavior in ternary europium indides EuT5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials},
author = {Bigun, Inna and Steinberg, Simon and Smetana, Volodymyr and Mudryk, Yaroslav and Kalychak, Yaroslav and Havela, Ladislav and Pecharsky, Vitalij and Mudring, Anja -Verena},
abstractNote = {The most favorable structures and the types of magnetic ordering predicted from first-principles-based methods in a family of closely related transition-metal-rich indides EuT5In (T = Cu, Ag, Au) are gauged against relevant experiments. The EuT5In compounds adopt a different structure for each different coinage metal—EuCu5In (hR42; R$\overline{3}$m, a = 5.0933(7), c = 30.557(6) Å), EuAg5In (oP28; Pnma, a = 9.121(2), b = 5.645(1), c = 11.437(3) Å), and EuAu5In (tI14; I4/mmm, a = 7.1740(3), c = 5.4425(3) Å)—and crystallize with the Sr5Al9, CeCu6, and YbMo2Al4 structure types, respectively. EuCu5In and EuAg5In order antiferromagnetically at TN = 12 and 6 K, respectively, whereas EuAu5In is ferromagnetic below TC = 13 K. EuCu5In exhibits complex magnetism: after the initial drop at TN, the magnetization rises again below 8 K, and a weak metamagnetic-like transition occurs at 2 K in μ0H = 1.8 T. The electronic heat capacity of EuCu5In, γ = ~400 mJ/(mol K2), points to strong electronic correlations. Spin-polarized densities of states suggest that the magnetic interactions in the three materials studied are supported via mixing 4f and 5d states of Eu. As a result, a chemical bonding analysis based on the Crystal Orbital Hamilton populations reveals the tendency to maximize overall bonding as a driving force to adopt a particular type of crystal structure.},
doi = {10.1021/acs.chemmater.6b04782},
journal = {Chemistry of Materials},
number = 6,
volume = 29,
place = {United States},
year = {2017},
month = {1}
}