2023年第70回応用物理学会春季学術講演会

講演情報

一般セッション(口頭講演)

9 応用物性 » 9.5 新機能材料・新物性

[15p-D221-1~14] 9.5 新機能材料・新物性

2023年3月15日(水) 13:30 〜 17:15 D221 (11号館)

鈴木 裕史(弘前大)、宇佐美 雄生(九工大)

15:00 〜 15:15

[15p-D221-7] Computational Investigation of Strongly Correlated Yttrium, Europium-based Ternary Hydrides

〇(D)Abdul Ghaffar1、Peng Song1、Kenta Hongo2、Ryo Maezono1 (1.Info Sci-JAIST、2.RCACI-JAIST)

キーワード:Evolutionary algorithm, Ternary Hydride, Strongly correlated materials

Eu-based binary hydrides have been found to exhibit strong magnetic properties due to the complex interaction of localized 4-f electrons in Eu-atoms. Motivated from the recent trend of discovery and synthesis of ternary hydrides from the admixture of two binary phases, using the evolutionary algorithm, we have theoretically investigated the existence of ternary phases YEuHx (x = 8, 10, 12, 14, 16, 18, 20) formed from YHx and EuHy binaries. Our ternary-hull analysis revealed novel ternary hydrides namely Pm-YEuH18, P1-YEuH12, Cmmm-YEuH8 at 200GPa and Pm-YEuH8 at 100GPa, for which we confirmed their thermodynamic stability. These compounds exhibit cage-like clathrate H-sublattice structure even for very low symmetry phases such as P1 and Pm without H2 molecular units. Electron-phonon interaction is found to be weak, nevertheless, our magnetic ordering calculation reveals that P1-YEuH12 and Pm-YEuH18 show antiferromagnetic ordering, whereas Cmmm-YEuH8 and Pm-YEuH8 possess ferromagnetic ordering having absolute magnetic moment as high as 6.3 µB/Eu-atom.