Revelation of Mott insulating state in layered honeycomb lattice Li₂RuO₃

Abstract

We investigate the role of electron correlation in the electronic structure of honeycomb lattice Li2RuO3 using photoemission spectroscopy and band structure calculations. Monoclinic Li2RuO3 having Ru network as honeycomb lattice undergoes magneto-structural transition at T c ∼ 540 K from high temperature phase C2/m to low temperature dimerized phase P21/m. Room temperature valence band photoemission spectra reveal an insulating ground state with no intensity at Fermi level (E F). Ru 4d band extracted from high and low photon energy valence band photoemission spectra reveal that the surface and bulk electronic structures are very similar in this system. Band structure calculations using generalized gradient approximation leads to metallic ground state while screened hybrid (YS-PBE0) functional reveals opening up of a gap in almost degenerate d zx /d yz orbitals, whereas d xy orbital is already gapped. Ru 3d core level spectra with prominent unscreened feature provides direct evidence of strong electron correlation among Ru 4d electrons which is also manifested by |E − E F|2 dependence of spectral density of states in the vicinity of E F in the high-resolution spectra, establishing Li2RuO3 as Mott insulator.

Evidence of electron correlation and weak bulk plasmon in SrMoO$_{3}$

“…The methods beyond DFT, such as DFT-hybrid and DFT + DMFT, have been found to be quite successful in case of TMOs with varying strength of electron correlation. The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors 23,39,45 , insulators 39,46,47 and correlated metallic systems [48][49][50] . The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results 51 even in case of metals 50 .…”

Evidence of electron correlation and weak bulk plasmon in SrMoO3

“…The methods beyond DFT, such as DFT-hybrid and DFT + DMFT, have been found to be quite successful in case of TMOs with varying strength of electron correlation. The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors [23,38,44], insulators [38,45,46] and correlated metallic systems [47][48][49]. The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results [50] even in case of metals [49].…”