,Pressure-Induced Metallization Accompanied by Elongated S-S Dimer in Charge Transfer Insulator NiS2

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The insulator-metal transition triggered by pressure in charge transfer insulator NiS2 is investigated by combining high-pressure electrical transport,synchrotron x-ray diffraction and Raman spectroscopy measurements up to 40-50 GPa.Upon compression,we show that the metallization firstly appears in the low temperature region at ~3.2 GPa and then extends to room temperature at ~8.0GPa.During the insulator-metal transition,the bond length of S-S dimer extracted from the synchrotron x-ray diffraction increases with pressure,which is supported by the observation of abnormal red-shift of the Raman modes between 3.2 and 7.1 GPa.Considering the decreasing bonding-antibonding splitting due to the expansion of S-S dimer,the charge gap between the S-ppπ* band and the upper Hubbard band of Ni-3d eg state is remarkably decreased.These results consistently indicate that the elongated S-S dimer plays a predominant role in the insulator-metal transition under high pressure,even though the p-d hybridization is enhanced simultaneously,in accordance with a scenario of charge-gap-controlled type.
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