Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure

S. Iikubo, K. Shimoyama, S. Kawano, M. Fujii, K. Yamamoto, M. Matsushita, T. Shinmei, Y. Higo, H. Ohtani

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


By combining theoretical predictions and in-situ X-ray diffraction under high pressure, we found a novel stable crystal structure of Li3PS4 under high pressures. At ambient pressure, Li3PS4 shows successive structural transitions from γ-type to β-type and from β-type to α type with increasing temperature, as is well established. In this study, an evolutionary algorithm successfully predicted the γ-type crystal structure at ambient pressure and further predicted a possible stable δ-type crystal structures under high pressure. The stability of the obtained structures is examined in terms of both static and dynamic stability by first-principles calculations. In situ X-ray diffraction using a synchrotron radiation revealed that the high-pressure phase is the predicted δ-Li3PS4 phase.

Original languageEnglish
Article number015008
JournalAIP Advances
Issue number1
Publication statusPublished - Jan 1 2018
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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