凝聚态物理
超导电性
反铁磁性
莫特绝缘子
材料科学
相图
之字形的
金属-绝缘体过渡
电子结构
莫特跃迁
相变
相(物质)
物理
赫巴德模型
金属
几何学
冶金
量子力学
数学
作者
Hualei Sun,Qing Quan Liang,Yu Han,Enkui Yi,Junlong Li,Mengwu Huo,Chaoxin Huang,Hui Liu,Manrong Li,Weiliang Wang,Dao‐Xin Yao,Benjamin A. Frandsen,Bing Shen,Yusheng Hou,Meng Wang
出处
期刊:Cornell University - arXiv
日期:2023-01-11
标识
DOI:10.48550/arxiv.2301.04329
摘要
NiPSe3 is regarded as a bandwidth-controlled Mott insulator, distinct from the widely studied Mott insulating magnetic graphene MPSe3 (M = Mn and Fe) family. By employing high-pressure synchrotron X-ray diffraction, we observe two structural transitions as a function of pressure. With the help of first-principles calculations, we discover the antiferromagnetic (AFM) moment directions of NiPSe3 switch from out-of-plane to in-plane and the honeycomb layers slide relative to each other at the first structural transition. The in-plane AFM order persists until the second structural transition, whereupon the two-dimensional (2D) structure assumes a more three-dimensional (3D) character. A bandwidth-controlled Mott insulator-metal transition (IMT) occurs between the two structural transitions at 8.0 GPa, concomitant with the emergence of superconductivity with 4.8 K. The superconductivity in NiPSe3 emerging in the 2D monoclinic phase coexists with the in-plane AFM order and continues into the 3D trigonal phase. Our electronic structure calculations reveal that the Mott IMT and superconductivity in NiPSe3 are both closely related to the enhanced Se2- 4p and Ni2+ 3d electronic hybridizations under pressure. From these results, we construct the temperature-pressure electronic phase diagram of NiPSe3, revealing rich physics and many similarities with copper oxide and iron-based superconductors.
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