Anisotropy of Lattice Dynamical Properties in ZrS<sub>2</sub> and HfS<sub>2</sub>

Iwasaki, Toshiki; Kuroda, Noritaka

doi:10.1143/jpsj.51.2233

Cited by 33 publications

(37 citation statements)

References 21 publications

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“…The local environment of the tc-TMDs gives rise to two values of each component of the Born effective charge. 34 where we also provide the indirect band gap energy and compare to experimental data 75,77,79,[83][84][85]87,[102][103][104][105][106][107][108][109][110] .…”

Section: Structural and Electro-mechanical Propertiesmentioning

confidence: 99%

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Pike

Dewandre

Troeye

et al. 2018

Phys. Rev. Materials

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Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications. We present a systematic investigation of their interlinked vibrational and dielectric properties, using density functional theory and density functional perturbation theory, studying the effects of the spin-orbit interaction and of the long-range e − -e − correlation as part of our investigation. This study confirms that the spin-orbit interaction plays a small role in these physical properties, while the direct contribution of dispersion corrections is of crucial importance in the description of the interatomic force constants. Here, our analysis of the structural and vibrational properties, including the Raman spectra, compare well to experimental measurement. Three materials with different point groups are showcased and data trends on the full set of fifteen existing hexagonal, trigonal, and triclinic materials are demonstrated. This overall picture will enable the modeling of devices composed of these materials for novel applications.

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Section: Structural and Electro-mechanical Propertiesmentioning

confidence: 99%

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Pike

Dewandre

Troeye

et al. 2018

Phys. Rev. Materials

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“…Earlier studies have attributed the shoulder to the coupling of IR and Raman active modes due to a resonance effect, or, as mentioned above, to non-stoichiometry. 22,61,63,64 More recent studies have suggested nonharmonic effects such as the emission of low-energy acoustic phonon by optical phonon as the reason to the broadening 62 For the the IR active E u and A 2u modes, the splitting in Longitudinal optical (LO) and…”

Section: Ir/raman Spectramentioning

confidence: 99%

Electronic and Vibrational Properties of TiS₂, ZrS₂, and HfS₂: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods

et al. 2018

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“…So far, however, the high-pressure effects on the vibrational properties of bulk HfS 2 have been investigated neither theoretically nor experimentally. With regard to ambient pressure conditions, several works dealing with the resonant and non-resonant Raman spectrum of bulk 1T-HfS 2 have been published in the literature 16 – 18 . All the previous studies report the first-order A 1 g and E g Raman-active modes, but there is some discrepancy with regard to a weak feature that appears at ~325 cm −1 as a low-frequency shoulder of the intense A 1 g peak.…”

Section: Introductionmentioning

confidence: 99%

“…All the previous studies report the first-order A 1 g and E g Raman-active modes, but there is some discrepancy with regard to a weak feature that appears at ~325 cm −1 as a low-frequency shoulder of the intense A 1 g peak. While some authors 16 , 18 assign this feature to a Raman-forbidden E u (LO) mode, Roubi and co-workers 17 attribute it to a forbidden A 2u (LO) mode. It should be noted, however, that half the frequency of this mode (~162 cm −1 ) is very close to the frequency of the zone-center E u (TO) measured by Lucovsky and co-workers (166 cm −1 ) with infrared (IR) reflectance spectroscopy 19 .…”

Section: Introductionmentioning

confidence: 99%

High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression

Ibáñez

Woźniak

Dybała

et al. 2018

Sci Rep

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We report high-pressure Raman-scattering measurements on the transition-metal dichalcogenide (TMDC) compound HfS2. The aim of this work is twofold: (i) to investigate the high-pressure behavior of the zone-center optical phonon modes of HfS2 and experimentally determine the linear pressure coefficients and mode Grüneisen parameters of this material; (ii) to test the validity of different density functional theory (DFT) approaches in order to predict the lattice-dynamical properties of HfS2 under pressure. For this purpose, the experimental results are compared with the results of DFT calculations performed with different functionals, with and without Van der Waals (vdW) interaction. We find that DFT calculations within the generalized gradient approximation (GGA) properly describe the high-pressure lattice dynamics of HfS2 when vdW interactions are taken into account. In contrast, we show that DFT within the local density approximation (LDA), which is widely used to predict structural and vibrational properties at ambient conditions in 2D compounds, fails to reproduce the behavior of HfS2 under compression. Similar conclusions are reached in the case of MoS2. This suggests that large errors may be introduced if the compressibility and Grüneisen parameters of bulk TMDCs are calculated with bare DFT-LDA. Therefore, the validity of different approaches to calculate the structural and vibrational properties of bulk and few-layered vdW materials under compression should be carefully assessed.

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Anisotropy of Lattice Dynamical Properties in ZrS₂ and HfS₂

Cited by 33 publications

References 21 publications

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Electronic and Vibrational Properties of TiS₂, ZrS₂, and HfS₂: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods

High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression

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Anisotropy of Lattice Dynamical Properties in ZrS2 and HfS2

Cited by 33 publications

References 21 publications

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Electronic and Vibrational Properties of TiS2, ZrS2, and HfS2: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods

High-pressure Raman scattering in bulk HfS2: comparison of density functional theory methods in layered MS2 compounds (M = Hf, Mo) under compression

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Product

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Anisotropy of Lattice Dynamical Properties in ZrS₂ and HfS₂

Electronic and Vibrational Properties of TiS₂, ZrS₂, and HfS₂: Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods