Unveiling the structural, dynamical, elastic, and electronic properties of cuboid silver tetrathiotungstate by means of ab initio calculations

Ould-Mohamed, Mounir; Ouahrani, Tarik; Múñoz, A.; Errandonea, Daniel

doi:10.1088/1361-648x/ac8036

Cited by 1 publication

(2 citation statements)

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“…Volume-dependent total energy calculations were carried out to estimate the structural stability and the transition pressure. As these calculations have been carried out under GGA using PBE functionals, this approach usually underestimates the band gap . Phonon dispersion curves and phonon density of states (DOS) were calculated for the VSe 2 employing first-principles density functional simulations using VASP for the trigonal and clinorhombic phases at equilibrium volume (ambient pressure) and that for the clinorhombic phase at 10 GPa using the frozen phonon method.…”

Section: Details Of Experiments and Calculationsmentioning

confidence: 99%

“…As these calculations have been carried out under GGA using PBE functionals, this approach usually underestimates the band gap. 56 Phonon dispersion curves and phonon density of states (DOS) were calculated for the VSe 2 employing first-principles density functional simulations using VASP for the trigonal and clinorhombic phases at equilibrium volume (ambient pressure) and that for the clinorhombic phase at 10 GPa using the frozen phonon method. A 3 × 3 × 2 supercell was constructed from the relaxed configuration along with the converged 3 × 3 × 2 k-points generated using a gamma point-centered k-grid for the phonon calculations.…”

Section: ■ Details Of Experiments and Calculationsmentioning

confidence: 99%

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Pressure-Induced Phase Transition in Multilayered Vanadium Diselenide Nanosheets

Mishra

Pandey

et al. 2022

J. Phys. Chem. C

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Layered transition-metal dichalcogenides have recently attracted considerable attention due to their unique mechanical and opto-electronic properties. Here, we report the investigation of structural, vibrational, and electronic properties of vanadium diselenide (VSe 2 ) nanosheets up to a pressure of 33 GPa by diamond anvil cell-based pressure-induced studies. The experimental results indicate a structural transition from the metallic trigonal (P3̅ m1) to a metallic monoclinic (C2/m) phase at ∼7 GPa, consistent with our ab initio calculations. A decrease in the metallic nature of the trigonal phase is evident from the reduction in the width of the Fermi level band crossing in the high-pressure monoclinic phase. Transmission electron microscopy analyses reveal that VSe 2 nanosheets recover the original ambient structure upon decompression. Raman spectroscopy studies at high pressures identify an A 1g soft phonon (∼236 cm −1 ) and an E g phonon (208 cm −1 ) that show normal hardening and consequently phase instability at ∼7 GPa. Using our experimental Raman mode Gruneisen parameters γ i , the thermal expansion coefficient α v of the Vse 2 nanosheets at ambient temperature is obtained as −0.96 × 10 −6 K −1 . This pressure-tuned behavior of these layered nanomaterials can be beneficial in the calibration and development of novel nanodevices using Vse 2 nanosheets under an extreme stress environment.

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Section: Details Of Experiments and Calculationsmentioning

confidence: 99%

Section: ■ Details Of Experiments and Calculationsmentioning

confidence: 99%