Crystalline and electronic structure of single-layer<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TaS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

Sanders, Charlotte E.; Dendzik, Maciej; Ngankeu, Arlette S.; Eich, Andreas; Bruix, Albert; Bianchi, Marco; Miwa, Jill A.; Hammer, Bjørk; Khajetoorians, Alexander A.; Hofmann, Philip

doi:10.1103/physrevb.94.081404

Cited by 99 publications

(138 citation statements)

References 42 publications

(61 reference statements)

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“…When the monolayer is electrondoped, however, the 1H structure becomes dynamically stable, implying that substrate-induced doping is the likely reason for the suppression of the CDW observed in Ref. 11. The strong effect of doping and a secondary effect of lattice strain on the CDW transition in this material give insight on what drives the transition.…”

Section: Introductionmentioning

confidence: 79%

“…11 Lowenergy electron diffraction (LEED) and STM data indicate that on Au (111), single-layer 1H-TaS 2 does not undergo a CDW transition, at least down to T = 4.7 K. This is in contrast to bulk 2H-TaS 2 , which develops a 3 × 3 CDW periodicity below about 75 K. In addition, a comparison of angle-resolved photoemission spectroscopy (ARPES) data to the band structure calculated for a free-arXiv:1702.08588v1 [cond-mat.mtrl-sci] 28 Feb 2017 standing monolayer suggests that the substrate causes the material to become n-doped with a carrier concentration of approximately 0.3 electrons per unit cell. 11 In this paper, we use DFT calculations to investigate whether the observed suppression of the CDW in monolayer 1H-TaS 2 is intrinsic or a consequence of its interaction with the metallic substrate. In the harmonic approximation, we find that a free-standing single layer of 1H-TaS 2 has lattice instabilities that are very similar to its bulk counterpart.…”

Section: Introductionmentioning

confidence: 99%

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Effect of electron doping on lattice instabilities in single-layer 1H−TaS2

Albertini¹,

Liu²,

Calandra³

2017

Phys. Rev. B

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Recent ARPES measurements of single-layer 1H-TaS2 grown on Au(111) suggest strong electron doping from the substrate. In addition, STM/STS measurements on this system show suppression of the charge-density-wave (CDW) instability that occurs in bulk 2H-TaS2. We present results from ab initio DFT calculations of free-standing single-layer 1H-TaS2 to explore the effects of doping on the CDW. In the harmonic approximation, we find that a lattice instability along the ΓM line occurs in the undoped monolayer, consistent with the bulk 3 × 3 CDW ordering vector. Electron doping removes the CDW instability, in agreement with the experimental findings. The doping and momentum dependence of both the electron-phonon coupling and of the bare phonon energy (unscreened by metallic electrons) determine the stability of lattice vibrations. Electron doping also causes an expansion of the lattice, so strain is a secondary but also relevant effect.

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Section: Introductionmentioning

confidence: 79%

Section: Introductionmentioning

confidence: 99%

Effect of electron doping on lattice instabilities in single-layer 1H−TaS2

Albertini¹,

Liu²,

Calandra³

2017

Phys. Rev. B

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“…Charge doping is known to affect CDW instabilities by shifting the ordering wave vectors and suppressing or supporting CDW order in many materials from high-T c superconductors [4] to TMDCs [44,[81][82][83][84] and 1H-TaS 2 in particular [62,66,85,86]. We studied the dependence of the LA phonon mode on charge doping in the phonon self-energy formalism [Eqs.…”

Section: B Doping Dependence and Van Hove Scenariosmentioning

confidence: 99%

Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides

et al. 2020

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We present an ab-initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the prototypical transition-metal dichalcogenide 1H-TaS2 reveals that coupling between the longitudinal-acoustic phonons and the electrons from an isolated low-energy metallic band is entirely responsible for phonon anomalies like mode softening and associated charge-density waves observed in this material. Our analysis allows to distinguish between different mode-softening mechanisms including matrix-element effects, Fermi-surface nesting, and Van Hove scenarios. We find that matrix-element effects originating from a peculiar type of Dirac pseudospin textures control the charge-density-wave physics in 1H-TaS2 and similar transition-metal dichalcogenides. arXiv:1911.02450v1 [cond-mat.str-el]

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“…The major interaction effect visible in, e.g., ARPES experiments is that the band widens significantly compared to the thermal broadening inherent to any finite temperature measurement. ARPES experiments in other transition metal dichalcogenides monolayers (TaS 2[53] and NbSe 2[37]…”

mentioning

confidence: 99%

Competing Coulomb and electron–phonon interactions in NbS2

Loon¹,

Rösner

Schönhoff

et al. 2018

npj Quant Mater

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The interplay of Coulomb and electron-phonon interactions with thermal and quantum fluctuations facilitates rich phase diagrams in two-dimensional electron systems. Layered transition metal dichalcogenides hosting charge, excitonic, spin and superconducting order form an epitomic material class in this respect. Theoretical studies of materials like NbS 2 have focused on the electron-phonon coupling whereas the Coulomb interaction, particularly strong in the monolayer limit, remained essentially untouched. Here, we analyze the interplay of short-and long-range Coulomb as well as electron-phonon interactions in NbS 2 monolayers. The combination of these interactions causes electronic correlations that are fundamentally different to what would be expected from the interaction terms separately. The fully interacting electronic spectral function resembles the non-interacting band structure but with appreciable broadening. An unexpected coexistence of strong charge and spin fluctuations puts NbS 2 close to spin and charge order, suggesting monolayer NbS 2 as a platform for atomic scale engineering of electronic quantum phases. * evloon@science.ru.nl 1 arXiv:1707.05640v2 [cond-mat.str-el]

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Crystalline and electronic structure of single-layerTaS2

Cited by 99 publications

References 42 publications

Effect of electron doping on lattice instabilities in single-layer 1H−TaS2

Effect of electron doping on lattice instabilities in single-layer 1H−TaS2

Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides

Competing Coulomb and electron–phonon interactions in NbS2

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