Clean realization of the Hund physics near the Mott transition: NiS_2 under pressure
arxiv(2023)
摘要
Strong correlation effects caused by Hund's coupling have been actively
studied during the past decade. Hund's metal, strongly correlated while far
from the Mott insulating limit, was studied as a representative example.
However, recently, it was revealed that a typical Mott system also exhibits a
sign of Hund physics by investigating the kink structure in the spectral
function of NiS_2-xSe_x. Therefore, to understand the Hund physics
in a half-filled multi-orbital system near the metal-insulator transition, we
studied pressure-induced metallic states of NiS_2 by using density
functional theory plus dynamical mean-field theory. Hund physics, responsible
for suppressing local spin fluctuation, gives low-energy effective
correlations, separated from Mott physics, which suppresses charge fluctuation
at higher energy. This effect is prominent when J becomes comparable to the
quasiparticle kinetic energy, showing apparent scaling behavior of the kink
position E_kink∼ J · Z. We suggest that the Hund effect can also be
observed in the optical conductivity as a non-Drude-like tail with 1/ω
frequency dependence and non-monotonic temperature evolution of the integrated
optical spectral weight at a fixed frequency. Our study demonstrates the
important role of Hund's coupling for electronic correlations even in a
half-filled system.
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