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Density-functional study of perovskite-type hydride LiNiH$$_{3}$$ and its synthesis; Mechanism for formation of metallic perovskite

密度汎関数法によるペロフスカイト型LiNiH$$_{3}$$の研究とその合成; 金属ペロフスカイトの形成メカニズム

高木 成幸*; 齋藤 寛之; 遠藤 成輝; 佐藤 龍太郎*; 池庄司 民夫*; 松尾 元彰*; 三輪 和利*; 青木 勝敏; 折茂 慎一*

Takagi, Shigeyuki*; Saito, Hiroyuki; Endo, Naruki; Sato, Ryutaro*; Ikeshoji, Tamio*; Matsuo, Motoaki*; Miwa, Kazutoshi*; Aoki, Katsutoshi; Orimo, Shinichi*

A metallic perovskite-type hydride LiNiH$$_{3}$$ was synthesized based on first-principles prediction. We theoretically examined its electronic structure and found that half of the Ni-H derived antibonding states are occupied and that the modest thermodynamic stability depends on a delicate balance between (1) destabilization and (2) alleviation of compression frustration in corner-sharing octahedra, both of which arise from occupation of antibonding states. Through density-functional analyses of the electronic structure and lattice instability extending over Li$$T$$H$$_{3}$$ series ($$T$$ = Fe, Co, Ni, and Cu), we showed that the balance is in fact reflected in their thermodynamic stability.

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パーセンタイル:64.93

分野:Materials Science, Multidisciplinary

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