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Register a new userA metallic mosaic phase and the origin of Mott insulating state in 1T-TaS2
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Electron-electron and electron-phonon interactions are two major driving forces that stabilize various charge-ordered phases of matter. The intricate interplay between the two give rises to a peculiar charge density wave (CDW) state, which is also known as a Mott insulator, as the ground state of layered compound 1T-TaS2. The delicate balance also makes it possible to use external perturbations to create and manipulate novel phases in this material. Here, we study a mosaic CDW phase induced by voltage pulses from the tip of a scanning tunneling microscope (STM), and find that the new phase exhibit electronic structures that are entirely different from the Mott ground state of 1T-TaS2 at low temperatures. The mosaic phase consists of nanometer-sized domains characterized by well-defined phase shifts of the CDW order parameter in the topmost layer, and by altered stacking relative to the layer underneath. We discover that the nature of the new phases is dictated by the stacking order, and our results shed fresh light on the origin of the Mott phase in this layered compound.
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We investigate the effect of 2-dimensional (in-plane) strain on the critical transition temperature TH from the photoexcited hidden state in 1T-TaS$_2$ thin films on different substrates. We also measure the effect of in-plane strain on the transition temperature $T_{c2}$ between the nearly commensurate charge-density wave state and the commensurate state near 200 K. In each case, the strain is caused by the differential contraction of the sample and the substrate, and ranges from 0.5 % compressive strain (CaF$_2$) to 2 % tensile strain (sapphire). Strain appears to have an opposite effect on the H state and the NC-C state transitions. TH shows a large and negative strain coefficient of dT$_H$/de = - 8900+/-500 K, while $T_{c2}$ is not strongly affected by tensile strain and shows a positive coefficient for compressive strain, which is opposite to the effect observed for hydrostatic pressure.
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method improves the stability of the 1T phase, explaining its detection in experiments. A charge density wave occurs with a $sqrt{13}timessqrt{13}~R30^{circ}$ periodicity, in agreement with STM data. At $U=0$, the David-star reconstruction displays a flat band below the Fermi level with a marked d$_{z^2-r^2}$ orbital character of the central Nb. The Hubbard interaction induces a magnetic Mott insulating state. Magnetism distorts the lattice around the central Nb atom in the star, reduces the hybridization between the central Nb d$_{z^2-r^2}$ orbital and the neighbouring Se p-states and lifts in energy the flat band becoming non-bonding. This cooperative lattice and magnetic effect amplifies the Mott gap. Single-layer 1TNbSe$_2$ is then a phonon-assisted spin-$1/2$ Magnetic Mott insulator.
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.
We investigate the Ti-doping effect on the charge density wave (CDW) of 1T-TaS2 by combining scanning tunneling microscopy (STM) measurements and first-principle calculations. Although the Ti-doping induced phase evolution seems regular with increasing of the doping concentration (x), an unexpected chiral CDW phase is observed in the sample with x = 0.08, in which Ti atoms almost fully occupy the central Ta atoms in the CDW clusters. The emergence of the chiral CDW is proposed to be from the doping-enhanced orbital order. Only when x = 0.08, the possible long-range orbital order can trigger the chiral CDW phase. Compared with other 3d-elements doped 1T-TaS2, the Ti-doping retains the electronic flat band and the corresponding CDW phase, which is a prerequisite for the emergence of chirality. We expect that introducing elements with a strong orbital character may induce a chiral charge order in a broad class of CDW systems. The present results open up another avenue for further exploring the chiral CDW materials.
The transition metal dichalcogenides 1T-TaS$_2$ and 1T-TaSe$_2$ have been extensively studied for the complicated correlated electronic properties. The origin of different surface electronic states remains controversial. We apply scanning tunneling microscopy and spectroscopy to restudy the surface electronic state of bulk 1T-TaSe$_2$. Both insulating and metallic states are identified in different areas of the same sample. The insulating state is similar to that in 1T-TaS$_2$, concerning both the dI/dV spectrum and the orbital texture. With further investigations in single-step areas, the discrepancy of electronic states is found to be associated with different stacking orders. The insulating state is most possibly a single-layer property, modulated to a metallic state in some particular stacking orders. Both the metallic and large-gap insulating spectra, together with their corresponding stacking orders, are dominant in 1T-TaSe$_2$. The connected metallic areas lead to the metallic transport behavior. We then reconcile the bulk metallic and surface insulating state in 1T-TaSe$_2$. The rich phenomena in 1T-TaSe$_2$ deepen our understanding of the correlated electronic state in bulk 1T-TaSe$_2$ and 1T-TaS$_2$.
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