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Register a new userMultiple crossovers and coherent states in a Mott-Peierls insulator
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We consider the dimer Hubbard model within Dynamical Mean Field Theory to study the interplay and competition between Mott and Peierls physics. We describe the various metal-insulator transition lines of the phase diagram and the break down of the different solutions that occur along them. We focus on the specific issue of the debated Mott-Peierls insulator crossover and describe the systematic evolution of the electronic structure across the phase diagram. We found that at low intra-dimer hopping the emerging local magnetic moments can unbind above a characteristic singlet temperature $T^*$. Upon increasing the inter-dimer hopping subtle changes occur in the electronic structure. Notably, we find Hubbard bands of a mix character with coherent and incoherent excitations. We argue that this state is relevant for VO$_2$ and its signatures may be observed in spectroscopic studies, and possibly through pump-probe experiments.
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Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.
The interaction-driven Mott transition in the half-filled Hubbard model is a first-order phase transition that terminates at a critical point $(T_mathrm{c},U_mathrm{c})$ in the temperature-interaction plane $T-U$. A number of crossovers occur along lines that extend for some range above $(T_mathrm{c},U_mathrm{c})$. Asymptotically close to $(T_mathrm{c},U_mathrm{c})$, these lines coalesce into the so-called Widom line. The existence of $(T_mathrm{c},U_mathrm{c})$ and of the associated crossovers becomes unclear when long-wavelength fluctuations or long-range order occur above $(T_mathrm{c},U_mathrm{c})$. We study this problem using continuous-time quantum Monte Carlo methods as impurity solvers for both Dynamical Mean-Field Theory (DMFT) and Cellular Dynamical Mean-Field Theory (CDMFT). We contrast the cases of the square lattice, where antiferromagnetic fluctuations dominate in the vicinity of the Mott transition, and the triangular lattice where they do not. The inflexion points and maxima found near the Widom line for the square lattice can serve as proxy for the triangular lattice case. But the only crossover observable in all cases at sufficiently high temperature is that associated with the opening of the Mott gap. The same physics also controls an analog crossover in the resistivity called the Quantum Widom line.
The interplay between electron correlation and topology of relativistic electrons may lead to a new stage of the research on quantum materials and emergent functions. The emergence of various collective electronic orderings/liquids, which are tunable by external stimuli, is a remarkable feature of correlated electron systems, but has rarely been realized in the topological semimetals with high-mobility relativistic electrons. Here, we report that the correlated Dirac electrons with the Mott criticality in perovskite CaIrO$_3$ show unconventional field-induced successive metal-insulator-metal crossovers in the quantum limit accompanying a giant magnetoresistance (MR) with MR ratio of 3,500 % (18 T and 1.4 K). The analysis shows that the insulating state originates from the collective electronic ordering such as charge/spin density wave promoted by electron correlation, whereas it turns into the quasi-one-dimensional metal at higher fields due to the field-induced reduction of chemical potential, highlighting the highly field-sensitive character of correlated Dirac electrons.
The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic and Mott insulator physics across an interface in the two dimensional Hubbard Hamiltonian. We quantify the behavior of the density of states at the Fermi level and the short and long range antiferromagnetism as functions of the distance from the interface and with different interaction strength, temperature and hopping across the interface. Induced metallic behavior into the insulator is evident over several lattice spacings, whereas antiferromagnetic correlations remain small on the metallic side. At large interface hopping, singlets form between the two boundary layers, shielding the two systems from each other.
TiPO$_4$ is a Mott insulator and one of few inorganic compounds featuring a spin-Peierls phase at low temperature. Recent experimental studies have suggested the presence of spin-Peierls dimerization also at ambient temperature though at high pressure. Here, we present a combined experimental and theoretical study of the energetics of the high-pressure phase. We analyse dimerization properties and their coupling to spin degrees of freedom. Most importantly, we argue that TiPO$_4$ resents a direct analogue to the celebrated binary transition metal oxide VO$_2$. TiPO$_4$ allows to assess spin-dimer physics in the high-pressure regime in a controlled fashion, having the potential to become an important model system representative of the class of dimerized transition metal oxides.
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