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Register a new userBand insulator to Mott insulator transition in 1T-TaS$_2$
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1T-TaS$_2$ undergoes successive phase transitions upon cooling and eventually enters an insulating state of mysterious origin. Some consider this state to be a band insulator with interlayer stacking order, yet others attribute it to Mott physics that support a quantum spin liquid state.Here, we determine the electronic and structural properties of 1T-TaS$_2$ using angle-resolved photoemission spectroscopy and X-Ray diffraction. At low temperatures, the 2$pi$/2c-periodic band dispersion, along with half-integer-indexed diffraction peaks along the c axis, unambiguously indicates that the ground state of 1T-TaS$_2$ is a band insulator with interlayer dimerization. Upon heating, however, the system undergoes a transition into a Mott insulating state, which only exists in a narrow temperature window. Our results refute the idea of searching for quantum magnetism in 1T-TaS$_2$ only at low temperatures, and highlight the competition between on-site Coulomb repulsion and interlayer hopping as a crucial aspect for understanding the materials electronic properties.
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The correlation-driven Mott transition is commonly characterized by a drop in resistivity across the insulator-metal phase boundary; yet, the complex permittivity provides a deeper insight into the microscopic nature. We investigate the frequency- and temperature-dependent dielectric response of the Mott insulator $kappa$-(BEDT-TTF)$_{2}$-Cu$_2$(CN)$_3$ when tuning from a quantum spin liquid into the Fermi-liquid state by applying external pressure and chemical substitution of the donor molecules. At low temperatures the coexistence region at the first-order transition leads to a strong enhancement of the quasi-static dielectric constant $epsilon_1$ when the effective correlations are tuned through the critical value. Several dynamical regimes are identified around the Mott point and vividly mapped through pronounced permittivity crossovers. All experimental trends are captured by dynamical mean-field theory of the single-band Hubbard model supplemented by percolation theory.
Excitonic insulator (EI) is an intriguing insulating phase of matter, where electrons and holes are bonded into pairs, so called excitons, and form a phase-coherent state via Bose-Einstein Condensation (BEC). Its theoretical concept has been proposed several decades ago, but the followed research is very limited, due to the rare occurrence of EI in natural materials and the lack of manipulating method of excitonic condensation. In this paper, we report the realization of a doping-controlled EI-to-semi-metal transition in Ta$_2$NiSe$_5$ using $in$-$situ$ potassium deposition. Combining with angle-resolved photoemission spectroscopy (ARPES), we delineate the evolution of electronic structure through the EI transition with unprecedented precision. The results not only show that Ta$ _2 $NiSe$ _5 $ (TNS) is an EI originated from a semi-metal non-interacting band structure, but also resolve two sequential transitions, which could be attributed to the phase-decoherence and pair-breaking respectively. Our results unveil the Bardeen-Cooper-Schrieffer (BCS)-BEC crossover behavior of TNS and demonstrate that its band structure and excitonic binding energy can be tuned precisely via alkali-metal deposition. This paves a way for investigations of BCS-BEC crossover phenomena, which could provide insights into the many-body physics in condensed matters and other many-body systems.
Tuning the electronic properties of a matter is of fundamental interest in scientific research as well as in applications. Recently, the Mott insulator-metal transition has been reported in a pristine layered transition metal dichalcogenides 1T-TaS$_2$, with the transition triggered by an optical excitation, a gate controlled intercalation, or a voltage pulse. However, the sudden insulator-metal transition hinders an exploration of how the transition evolves. Here, we report the strain as a possible new tuning parameter to induce Mott gap collapse in 1T-TaS$_2$. In a strain-rich area, we find a mosaic state with distinct electronic density of states within different domains. In a corrugated surface, we further observe and analyze a smooth evolution from a Mott gap state to a metallic state. Our results shed new lights on the understanding of the insulator-metal transition and promote a controllable strain engineering on the design of switching devices in the future.
I critically examine Goodenoughs explanation for the experimentally observed phase transition in LiVO$_2$ using microscopic calculations based on density functional and dynamical mean field theories. The high-temperature rhombohedral phase exhibits both magnetic and dynamical instabilities. Allowing a magnetic solution for the rhombohedral structure does not open an insulating gap, and an explicit treatment of the on-site Coulomb $U$ interaction is needed to stabilize an insulating rhombohedral phase. The non-spin-polarized phonon dispersions of the rhombohedral phase show two unstable phonon modes at the wave vector $(frac{1}{3},-frac{1}{3},0)$ that corresponds to the experimentally observed trimer forming instability. A full relaxation of the supercell corresponding to this instability yields a nonmagnetic state containing V$_3$ trimers. These results are consistent with Goodenoughs suggestion that the high-temperature phase is in the localized-electron regime and the transition to the low-temperature phase in the itinerant-electron regime is driven by V-V covalency.
We investigate the low-temperature charge-density-wave (CDW) state of bulk TaS$_2$ with a fully self-consistent DFT+U approach, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the innate structure of the Hubbard U potential, we reveal that the conventional use of atomic-orbital basis could seriously misevaluate the electron correlation in the CDW state. By adopting a generalized basis, covering the whole David star, we successfully reproduce the Mott insulating nature with the layer-by-layer antiferromagnetic order. Similar consideration should be applied for description of the electron correlation in molecular solid.
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