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Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials

TitleMagnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials
Publication TypeJournal Article
Year of Publication2017
AuthorsBigun, I, Steinberg, S, Smetana, V, Mudryk, Y, Kalychak, Y, Havela, L, Pecharsky, V, Mudring, AV
JournalChemistry of Materials
Volume29
Pagination2599-2614
Date Published03
Type of ArticleArticle
ISBN Number0897-4756
Accession NumberWOS:000398014600025
Keywords1, au-ga system, augmented-wave method, chemistry, crystal-structure, electronic-structure, equal-to, Intermetallic compounds, Materials Science, physical-properties, plane-wave, total-energy calculations, ybmo2al4-type structure
Abstract

age metal-EuCu5In (hR42; R (3) over barm, a = 5.0933(7), c = 30.557(6) angstrom), EuAg5In (oP28; Pnma, a = 9.121(2), b = 5.645(1), c = 11.437(3) angstrom), and EuAu5In (tI14; I4/mmm, a = 7.1740(3), c = 5.4425(3) angstrom)-and crystallize with the Sr5Al9, CeCu6, and YbMo2Al4 structure types, respectively. EuCu5In and EuAg5In order antiferromagnetically at T-N = 12 and 6 K, respectively, whereas EuAu5In is ferromagnetic below T-C = 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 mu H-0 = 1.8 T. The electronic heat capacity of EuCu5In, gamma = similar to 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 4f and 5d states of Eu. 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.

DOI10.1021/acs.chemmater.6b04782
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Alternate JournalChem. Mat.