Density-functional study of perovskite-type hydride LiNiH3 and its synthesis: Mechanism for formation of metallic perovskite

Shigeyuki Takagi, Hiroyuki Saitoh, Naruki Endo, Ryutaro Sato, Tamio Ikeshoji, Motoaki Matsuo, Kazutoshi Miwa, Katsutoshi Aoki, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


A metallic perovskite-type hydride LiNiH3 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 (i) destabilization and (ii) 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 LiTH3 series (T = Fe, Co, Ni, and Cu), we showed that the balance is in fact reflected in their thermodynamic stability.

Original languageEnglish
Article number125134
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
Publication statusPublished - 2013 Mar 21

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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