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Register a new userDimensionality driven charge density wave instability in TiS$_2$
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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.
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How magnetism emerges in low-dimensional materials such as transition metal dichalcogenides at the monolayer limit is still an open question. Herein, we present a comprehensive study of the magnetic properties of single crystal and monolayer VSe$_{2}$, both experimentally and emph{ab initio}. Magnetometry, X-ray magnetic circular dichrosim (XMCD) and emph{ab initio} calculations demonstrate that the charge density wave in bulk stoichiometric VSe$_{2.0}$ causes a structural distortion with a strong reduction in the density of sates at the Fermi level, prompting the system towards a non-magnetic state but on the verge of a ferromagnetic instability. In the monolayer limit, the structural rearrangement induces a Peierls distortion with the opening of an energy gap at the Fermi level and the absence of magnetic order. Control experiments on defect-induced VSe$_{2-delta}$ single crystals show a breakdown of magnetism, discarding vacancies as a possible origin of magnetic order in VSe$_{2}$.
Single layers of transition metal dichalcogenides (TMDCs) are excellent candidates for electronic applications beyond the graphene platform; many of them exhibit novel properties including charge density waves (CDWs) and magnetic ordering. CDWs in these single layers are generally a planar projection of the corresponding bulk CDWs because of the quasi-two-dimensional nature of TMDCs; a different CDW symmetry is unexpected. We report herein the successful creation of pristine single-layer VSe$_2$, which shows a ($sqrt7 times sqrt3$) CDW in contrast to the (4 $times$ 4) CDW for the layers in bulk VSe$_2$. Angle-resolved photoemission spectroscopy (ARPES) from the single layer shows a sizable ($sqrt7 times sqrt3$) CDW gap of $sim$100 meV at the zone boundary, a 220 K CDW transition temperature twice the bulk value, and no ferromagnetic exchange splitting as predicted by theory. This robust CDW with an exotic broken symmetry as the ground state is explained via a first-principles analysis. The results illustrate a unique CDW phenomenon in the two-dimensional limit.
Contradictory experiments have been reported about the dimensionality effect on the charge-density-wave transition in 2H NbSe$_2$. While scanning tunnelling experiments on single layers grown by molecular beam epitaxy measure a charge-density-wave transition temperature in the monolayer similar to the bulk, around 33 K, Raman experiments on exfoliated samples observe a large enhancement of the transition temperature up to 145 K. By employing a non-perturbative approach to deal with anharmonicity, we calculate from first principles the temperature dependence of the phonon spectra both for bulk and monolayer. In both cases, the charge-density-wave transition temperature is estimated as the temperature at which the phonon energy of the mode driving the structural instability vanishes. The obtained transition temperature in the bulk is around 59 K, in rather good agreement with experiments, and it is just slightly increased in the single-layer limit to 73 K, showing the weak dependence of the transition on dimensionality. Environmental factors could motivate the disagreement between the transition temperatures reported by experiments. Our analysis also demonstrates the predominance of ionic fluctuations over electronic ones in the melting of the charge-density-wave order.
Diffraction measurements performed via transmission electron microscopy and high resolution X-ray scattering reveal two distinct charge density wave transitions in Gd$_2$Te$_5$ at $T_{c1}$ = 410(3) and $T_{c2}$ = 532(3) K, associated with the textit{on}-axis incommensurate lattice modulation and textit{off}-axis commensurate lattice modulation respectively. Analysis of the temperature dependence of the order parameters indicates a non-vanishing coupling between these two distinct CDW states.
Charge density waves (CDW) are modulations of the electron density and the atomic lattice that develop in some crystalline materials at low temperature. We report an unusual example of a CDW in BaFe$_2$Al$_9$ below 100 K. In contrast to the canonical CDW phase transition, temperature dependent physical properties of single crystals reveal a first-order phase transition. This is accompanied by a discontinuous change in the size of the crystal lattice. In fact, this large strain has catastrophic consequences for the crystals causing them to physically shatter. Single crystal x-ray diffraction reveals super-lattice peaks in the low-temperature phase signaling the development of a CDW lattice modulation. No similar low-temperature transitions are observed in BaCo$_2$Al$_9$. Electronic structure calculations provide one hint to the different behavior of these two compounds; the d-orbital states in the Fe compound are not completely filled. Iron compounds are renowned for their magnetism and partly filled d-states play a key role. It is therefore surprising that BaFe$_2$Al$_9$ develops a structural modulation instead at low temperature instead of magnetic order.
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