Under pressure, complex chalcogenides like MPS3 (M = Mn, Ni, Co, V) exhibit sliding and structural transitions, insulator-to-metal transitions, piezochromism, and superconductivity. In this work, we bring together diamond anvil cell techniques, infrared and Raman scattering spectroscopies, and x-ray diffraction with a detailed symmetry analysis and first-principles calculations to uncover a series of high-pressure phases up to 39 GPa, in NiPS3. This is quite different than in the other MPS3 materials. Through the combination of our various analysis techniques, both metallicity and the loss of the inversion center are seen above approximately 23 GPa, suggesting NiPS3 to be a polar metal with a P3m1 space group under these conditions and P1 symmetry under maximum compression. In addition to identifying a candidate polar metal ripe for further inquiry, it may be possible to tune other complex chalcogenides into this elusive state

Complex symmetry progression and development of polar metallicity in NiPS3 under pressure

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.