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Register a new userOrbital-driven Mottness collapse in 1T-TaS2-xSex transition metal dichalcogenide
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The vicinity of a Mott insulating phase has constantly been a fertile ground for finding exotic quantum states, most notably the high Tc cuprates and colossal magnetoresistance manganites. The layered transition metal dichalcogenide 1T-TaS2 represents another intriguing example, in which the Mott insulator phase is intimately entangled with a series of complex charge-density-wave (CDW) orders. More interestingly, it has been recently found that 1T-TaS2 undergoes a Mott-insulator-to-superconductor transition induced by high pressure, charge doping, or isovalent substitution. The nature of the Mott insulator phase and transition mechanism to the conducting state is still under heated debate. Here, by combining scanning tunneling microscopy (STM) measurements and first-principles calculations, we investigate the atomic scale electronic structure of 1T-TaS2 Mott insulator and its evolution to the metallic state upon isovalent substitution of S with Se. We identify two distinct types of orbital textures - one localized and the other extended - and demonstrates that the interplay between them is the key factor that determines the electronic structure. Especially, we show that the continuous evolution of the charge gap visualized by STM is due to the immersion of the localized-orbital-induced Hubbard bands into the extended-orbital-spanned Fermi sea, featuring a unique evolution from a Mott gap to a charge-transfer gap. This new mechanism of orbital-driven Mottness collapse revealed here suggests an interesting route for creating novel electronic state and designing future electronic devices.
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The transition metal dichalcogenide 1T-TaS2 attract growing attention because of the formation of rich density-wave (DW) and superconducting transitions. However, the origin of the incommensurate DW state at the highest temperature (~ 550 K), which is the parent state of the rich physical phenomena, is still uncovered. Here, we present a natural explanation for the triple-q incommensurate DW in 1T-TaS2 based on the first-principles Hubbard model with on-site U. We apply the paramagnon interference mechanism that gives the nematic order in Fe-based superconductors. The derived order parameter has very unique characters: (i) the orbital-selective nature, and (ii) the unconventional sign-reversal in both momentum and energy spaces. The present study will be useful for understanding rich physics in 1T-TaS2, 1T-VSe2, and other transition metal dichalcogenides.
Layered transition-metal dichalcogenides 1T-TaS2-xSex (0<=x<=2) single crystals have been successfully fabricated by using a chemical vapor transport technique in which Ta locates in octahedral coordination with S and Se atoms. This is the first superconducting example by the substitution of S site, which violates an initial rule based on the fact that superconductivity merely emerges in 1T-TaS2 by applying the high pressure or substitution of Ta site. We demonstrate the appearance of a series of electronic states in 1T-TaS2-xSex with Se content. Namely, the Mott phase melts into a nearly commensurate charge-density-wave (NCCDW) phase, superconductivity in a wide x range develops within the NCCDW state, and finally commensurate charge-density-wave (CCDW) phase reproduces for heavy Se content. The present results reveal that superconductivity is only characterized by robust Ta 5d band, demonstrating the universal nature in 1T-TaS2 systems that superconductivity and NCCDW phase coexist in the real space.
The metal-insulator transition in correlated electron systems, where electron states transform from itinerant to localized, has been one of the central themes of condensed matter physics for more than half a century. The persistence of this question has been a consequence both of the intricacy of the fundamental issues and the growing recognition of the complexities that arise in real materials, even when strong repulsive interactions play the primary role. The initial concept of Mott was based on the relative importance of kinetic hopping (measured by the bandwidth) and on-site repulsion of electrons. Real materials, however, have many additional degrees of freedom that, as is recently attracting note, give rise to a rich variety of scenarios for a ``Mott transition. Here we report results for the classic correlated insulator MnO which reproduce a simultaneous moment collapse, volume collapse, and metallization transition near the observed pressure, and identify the mechanism as collapse of the magnetic moment due to increase of crystal field splitting, rather than to variation in the bandwidth.
The metal-insulator transition (MIT) is one of the most dramatic manifestations of electron correlations in materials. Various mechanisms producing MITs have been extensively considered, including the Mott (electron localization via Coulomb repulsion), Anderson (localization via disorder) and Peierls (localization via distortion of a periodic 1D lattice). One additional route to a MIT proposed by Slater, in which long-range magnetic order in a three dimensional system drives the MIT, has received relatively little attention. Using neutron and X-ray scattering we show that the MIT in NaOsO3 is coincident with the onset of long-range commensurate three dimensional magnetic order. Whilst candidate materials have been suggested, our experimental methodology allows the first definitive demonstration of the long predicted Slater MIT. We discuss our results in the light of recent reports of a Mott spin-orbit insulating state in other 5d oxides.
Recently, a new class of second-order topological insulators (SOTIs) characterized by an electronic dipole has been theoretically introduced and proposed to host topological corner states. As a novel topological state, it has been attracting great interest and experimentally realized in artificial systems of various fields of physics based on multi-sublattice models, e.g., breathing kagome lattice. In order to realize such kind of SOTI in natural materials, we proposed a symmetry-faithful multi-orbital model. Then, we reveal several familiar transition metal dichalcogenide (TMD) monolayers as a material family of two-dimensional SOTI with large bulk gaps. The topologically protected corner state with fractional charge is pinned at Fermi level due to the charge neutrality and filling anomaly. Additionally, we propose that the zero-energy corner state preserves in the heterostructure composed of a topological nontrivial flake embedded in a trivial material. The novel second-order corner states in familiar TMD materials hold promise for revealing unexpected quantum properties and applications.
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