Coexistence of zigzag antiferromagnetic order and superconductivity in compressed NiPSe3

Hualei Sun; Liang Qiu; Yifeng 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

arXiv · 2301.04329

Coexistence of zigzag antiferromagnetic order and superconductivity in compressed NiPSe3

Hualei Sun·Liang Qiu·Yifeng 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

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Abstract

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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Hualei Sun, Liang Qiu, Yifeng 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. 2023-01-11. Coexistence of zigzag antiferromagnetic order and superconductivity in compressed NiPSe3. https://arxiv.org/abs/2301.04329

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