Download file (3.1MB)
Download as zip (2.94MB)

コレクション

引用

説明:

We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the recent approach, enabling its application to systems in which the size of the primitive cell changes across structural phase transitions. Applying this framework to La3Ni2O7, we establish its pressure-temperature phase diagram and find that the slope of the phase boundary between the high-symmetry and low-symmetry phases is negative, with a magnitude of approximately -60 K / GPa. The present results provide a theoretical foundation for discussing how changes in crystal symmetry influence the emergence of superconductivity.

権利情報:

• http://arxiv.org/licenses/nonexclusive-distrib/1.0/
  

キーワード: La3Ni2O7, Phonon, Structural phase transition

刊行年月日: 2026-08-10

出版者: American Physical Society (APS)

掲載誌:

• Physical Review B (ISSN: 1550235X) L080504

研究助成金:

• Japan Science and Technology Agency JPMJPR23J6
• Japan Society for the Promotion of Science 25H01246
• Japan Society for the Promotion of Science 25H01252
• Japan Society for the Promotion of Science 24H00190
• Japan Science and Technology Agency JPMJKP25Z3
• Japan Science and Technology Agency JPMJKP25Z7

原稿種別: 査読前原稿 (Author's original)

MDR DOI:

公開URL: https://doi.org/10.1103/qbnb-bzr6

関連資料:

その他の識別子:

連絡先:

更新時刻: 2026-10-19 08:41:48 +0900

MDRでの公開時刻: 2026-10-19 10:30:08 +0900