| Title | Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials |
| Publication Type | Journal Article |
| Year of Publication | 2017 |
| Authors | Bigun, I, Steinberg, S, Smetana, V, Mudryk, Y, Kalychak, Y, Havela, L, Pecharsky, V, Mudring, AV |
| Journal | Chemistry of Materials |
| Volume | 29 |
| Pagination | 2599-2614 |
| Date Published | 03 |
| Type of Article | Article |
| ISBN Number | 0897-4756 |
| Accession Number | WOS:000398014600025 |
| Keywords | 1, 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. |
| DOI | 10.1021/acs.chemmater.6b04782 |
| Custom 1 | Innovative Materials |
| Custom 2 | CMI |
| Alternate Journal | Chem. Mat. |
