skip to main content

Title: Unusual Pressure-Induced Periodic Lattice Distortion in SnSe2
We performed high-pressure x-ray diffraction (XRD), Raman, and transport measurements combined with first-principles calculations to investigate the behavior of tin diselenide (SnSe2) under compression. The obtained single-crystal XRD data indicate the formation of a (1/3,1/3,0)-type superlattice above 17 GPa. According to our density functional theory results, the pressure-induced transition to the commensurate periodic lattice distortion (PLD) phase is due to the combined effect of strong Fermi surface nesting and electron-phonon coupling at a momentum wave vector q=(1/3,1/3,0). In contrast, similar PLD transitions associated with charge density wave (CDW) orderings in transition metal dichalcogenides (TMDs) do not involve significant Fermi surface nesting. The discovered pressure-induced PLD is quite remarkable, as pressure usually suppresses CDW phases in related materials. Our findings, therefore, provide new playgrounds to study the intricate mechanisms governing the emergence of PLD in TMD-related materials.
Authors:
; ; ; ; ;
Award ID(s):
1740263
Publication Date:
NSF-PAR ID:
10068244
Journal Name:
Physical review letters
Volume:
121
Page Range or eLocation-ID:
027003
ISSN:
1079-7114
Sponsoring Org:
National Science Foundation
More Like this
  1. The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of controversies exist regarding the structural transformations in these systems. We perform first-principles calculations within the framework of density functional theory and a careful comparison of our results with available experiments on SnSe 2 reveals that the apparent contradictions among high-pressure results can be attributed to differences in experimental conditions. We further demonstrate that under hydrostatic pressure a superstructure can be stabilized above 20 GPa in SnS 2 via a periodic lattice distortion as found recently in the case of SnSe 2 , and that this pressure-induced phase transition is due to the combined effect of Fermi surface nesting and electron–phonon coupling at a momentum wave vector q = (1/3, 1/3, 0). In addition, we investigate the contribution of nonadiabatic corrections on the calculated phonon frequencies, and show that the quantitative agreement between theory and experiment for the high-energy A 1g phonon mode is improved when these effects are taken into account. Finally, we examine the nature of the superconducting state recently observed in SnSe 2 under nonhydrostatic pressure and predict the emergencemore »of superconductivity with a comparable critical temperature in SnS 2 under similar experimental conditions. Interestingly, in the periodic lattice distorted phases, the critical temperature is found to be reduced by an order of magnitude due to the restructuring of the Fermi surface.« less
  2. The recently discovered kagome net compounds AV3Sb5( A =  K, Rb, and Cs) become superconducting on cooling, in addition to displaying interesting topological features in the electronic structure. They also exhibit charge density wave ordering, which manifests as a breathing-mode distortion in the kagome layers. It has been suggested that such ordering derives from nesting between saddle points on the Fermi surface. In aid of the evolving understanding of this intriguing materials class, we present calculations of Fermi surface nesting and Lindhard susceptibility of CsV3Sb5. The breathing mode distortions appear to not display a simple link with Fermi surface nesting (FSN) and do not display the signatures of a Peierls-like transition. The FSN is agnostic to changes along kzand is only mildly impacted by small shifts of the Fermi level. The results suggest that FSN is largely independent of specific features in the saddle point.

  3. Abstract

    New phases of matter emerge at the edge of magnetic instabilities, which can occur in materials with moments that are localized, itinerant or intermediate between these extremes. In local moment systems, such as heavy fermions, the magnetism can be tuned towards a zero-temperature transition at a quantum critical point (QCP) via pressure, chemical doping, and, rarely, magnetic field. By contrast, in itinerant moment systems, QCPs are more rare, and they are induced by pressure or doping; there are no known examples of field induced transitions. This means that no universal behaviour has been established across the whole itinerant-to-local moment range—a substantial gap in our knowledge of quantum criticality. Here we report an itinerant antiferromagnet, Ti3Cu4, that can be tuned to a QCP by a small magnetic field. We see signatures of quantum criticality and the associated non-Fermi liquid behaviour in thermodynamic and transport measurements, while band structure calculations point to an orbital-selective, spin density wave ground state, a consequence of the square net structural motif in Ti3Cu4. Ti3Cu4thus provides a platform for the comparison and generalisation of quantum critical behaviour across the whole spectrum of magnetism.

  4. Formation of vitreous ice during rapid compression of water at room temperature is important for biology and the study of biological systems. Here, we show that Raman spectra of rapidly compressed water at greater than 1 GPa at room temperature exhibits the signature of high-density amorphous ice, whereas the X-ray diffraction (XRD) pattern is dominated by crystalline ice VI. To resolve this apparent contradiction, we used molecular dynamics simulations to calculate full vibrational spectra and diffraction patterns of mixtures of vitreous ice and ice VI, including embedded interfaces between the two phases. We show quantitatively that Raman spectra, which probe the local polarizability with respect to atomic displacements, are dominated by the vitreous phase, whereas a small amount of the crystalline component is readily apparent by XRD. The results of our combined experimental and theoretical studies have implications for detecting vitreous phases of water, survival of biological systems under extreme conditions, and biological imaging. The results provide additional insight into the stable and metastable phases of H 2 O as a function of pressure and temperature, as well as of other materials undergoing pressure-induced amorphization and other metastable transitions.
  5. New phases of matter emerge at the edge of magnetic instabilities. In local moment systems, such as heavy fermions, the magnetism can be destabilized by pressure, chemical doping, and, rarely, by magnetic field, towards a zero-temperature transition at a quantum critical point (QCP). Even more rare are instances of QCPs induced by pressure or doping in itinerant moment systems, with no known examples of analogous field-induced T = 0 transitions. Here we report the discovery of a new itinerant antiferromagnet with no magnetic constituents, in single crystals of Ti3Cu4 with T_N = 11.3 K. Band structure calculations point to an orbital-selective, spin density wave ground state, a consequence of the square net structural motif in Ti3Cu4. A small magnetic field, H_C = 4.87 T, suppresses the long-range order via a continuous second-order transition, resulting in a field-induced QCP. The magnetic Grüneisen ratio diverges as H→H_C and T→0, with a sign change at H_C and 1/T scaling at H = H_C, providing evidence from thermodynamic measurements for quantum criticality for H∥c. Non-Fermi liquid (NFL) to Fermi liquid (FL) crossover is observed close to the QCP, as revealed by the power law behavior of the electrical resistivity.