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Register a new userWeak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe$_2$
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Contradictory experiments have been reported about the dimensionality effect on the charge-density-wave transition in 2H NbSe$_2$. While scanning tunnelling experiments on single layers grown by molecular beam epitaxy measure a charge-density-wave transition temperature in the monolayer similar to the bulk, around 33 K, Raman experiments on exfoliated samples observe a large enhancement of the transition temperature up to 145 K. By employing a non-perturbative approach to deal with anharmonicity, we calculate from first principles the temperature dependence of the phonon spectra both for bulk and monolayer. In both cases, the charge-density-wave transition temperature is estimated as the temperature at which the phonon energy of the mode driving the structural instability vanishes. The obtained transition temperature in the bulk is around 59 K, in rather good agreement with experiments, and it is just slightly increased in the single-layer limit to 73 K, showing the weak dependence of the transition on dimensionality. Environmental factors could motivate the disagreement between the transition temperatures reported by experiments. Our analysis also demonstrates the predominance of ionic fluctuations over electronic ones in the melting of the charge-density-wave order.
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The two charge-density wave (CDW) transitions in NbSe$_3$ %at wave numbers at $bm{q_1}$ and $bm{q_2}$, occurring at the surface were investigated by scanning tunneling microscopy (STM) on emph{in situ} cleaved $(bm{b},bm{c})$ plane. The temperature dependence of first-order CDW satellite spots, obtained from the Fourier transform of the STM images, was measured between 5-140 K to extract the surface critical temperatures (T$_s$). The low T CDW transition occurs at T$_{2s}$=70-75 K, more than 15 K above the bulk T$_{2b}=59$K while at exactly the same wave number. %determined by x-ray diffraction experiments. Plausible mechanism for such an unusually high surface enhancement is a softening of transverse phonon modes involved in the CDW formation.% The large interval of the 2D regime allows to speculate on % %the special Berezinskii-Kosterlitz-Thouless type of the surface transition expected for this incommensurate CDW. This scenario is checked by extracting the temperature dependence of the order % %parameter correlation functions. The regime of 2D fluctuations is analyzed according to a Berezinskii-Kosterlitz-Thouless type of surface transition, expected for this incommensurate 2D CDW, by extracting the temperature dependence of the order parameter correlation functions.
Density functional theory and density functional perturbation theory are used to investigate the electronic and vibrational properties of TiS$_2$. Within the local density approximation the material is a semi-metal both in the bulk and in the monolayer form. Most interestingly we observe a Kohn anomaly in the bulk phonon dispersion, which turns into a charge density wave instability when TiS$_2$ is thinned to less than four monolayers. Such charge density wave phase can be tuned by compressive strain, which appears to be the control parameter of the instability.
A charge-density wave (CDW) state has a broken symmetry described by a complex order parameter with an amplitude and a phase. The conventional view, based on clean, weak-coupling systems, is that a finite amplitude and long-range phase coherence set in simultaneously at the CDW transition temperature T$_{cdw}$. Here we investigate, using photoemission, X-ray scattering and scanning tunneling microscopy, the canonical CDW compound 2H-NbSe$_2$ intercalated with Mn and Co, and show that the conventional view is untenable. We find that, either at high temperature or at large intercalation, CDW order becomes short-ranged with a well-defined amplitude that impacts the electronic dispersion, giving rise to an energy gap. The phase transition at T$_{cdw}$ marks the onset of long-range order with global phase coherence, leading to sharp electronic excitations. Our observations emphasize the importance of phase fluctuations in strongly coupled CDW systems and provide insights into the significance of phase incoherence in `pseudogap states.
Most metallic transition metal dichalcogenides undergo charge density wave (CDW) instabilities with similar or identical ordering vectors in bulk and in single layer, albeit with different critical temperatures. Metallic 1T-TiTe$_2$ is a remarkable exception as it shows no evidence of charge density wave formation in bulk, but it displays a stable $2times2$ reconstruction in single-layer form. The mechanism for this 3D-2D crossover of the transition is still unclear, although strain from the substrate and the exchange interaction have been pointed out as possible formation mechanisms. Here, by performing non-perturbative anharmonic calculations with gradient corrected and hybrid functionals, we explain the thickness behaviour of the transition in 1T-TiTe$_2$. We demonstrate that the occurrence of the CDW in single-layer TiTe$_2$ occurs from the interplay of non-perturbative anharmonicity and an exchange enhancement of the electron-phonon interaction, larger in the single layer than in the bulk. Finally, we study the electronic and structural properties of the single-layer CDW phase and provide a complete description of its electronic structure, phonon dispersion as well as infrared and Raman active phonon modes.
Despite being usually considered two competing phenomena, charge-density-wave and superconductivity coexist in few systems, the most emblematic one being the transition metal dichalcogenide 2H-NbSe$_2$. This unusual condition is responsible for specific Raman signatures across the two phase transitions in this compound. While the appearance of a soft phonon mode is a well-established fingerprint of the charge-density-wave order, the nature of the sharp sub-gap mode emerging below the superconducting temperature is still under debate. In this work we use the external pressure as a knob to unveil the delicate interplay between the two orders, and consequently the nature of the superconducting mode. Thanks to an advanced extreme-conditions Raman technique we are able to follow the pressure evolution and the simultaneous collapse of the two intertwined charge density wave and superconducting modes. The comparison with microscopic calculations in a model system supports the Higgs-type nature of the superconducting mode and suggests that charge-density-wave and superconductivity in 2H-NbSe$_2$ involve mutual electronic degrees of freedom. These findings fill knowledge gap on the electronic mechanisms at play in transition metal dichalcogenides, a crucial step to fully exploit their properties in few-layers systems optimized for devices applications.
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