Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Souadia, Z.; Bouhemadou, A.; Khenata, R.; Al‐Douri, Y.

doi:10.1016/j.physb.2017.07.004

Cited by 96 publications

(8 citation statements)

References 43 publications

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“…The large variation in the size of the Te anion as a function of the alkali metal cations or unexpected contractions of the B-site anions in Li systems is likely related to the surface charge density of the alkali metal which, when increasing from K to Na and Li, leads to stiffer anions. We have noticed similar behaviour in lattice constants or anionic sizes in binary compounds, such as rock-salt MH 30–35 and antifluorite M 2 Te 36–39 (Fig. S4†).…”

Section: Resultssupporting

confidence: 55%

Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts

Okada,

Fujii,

Tassel

et al. 2023

Dalton Trans.

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Section: Resultssupporting

confidence: 55%

Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts

Okada,

Fujii,

Tassel

et al. 2023

Dalton Trans.

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“…lo) approach. Recently, firstprinciples investigations of the lattice dynamical and thermodynamic properties of materials have provided some quite satisfactory results [20][21][22][23][24]. The molybdenum disulfide (MoS 2 ) material with outstanding electronic property has broad application prospects in the gas adsorption [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

et al. 2021

J Mater Sci

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Detecting oil-dissolved gases in transformer is crucial for internal discharge fault diagnosis. Methane (CH 4 ), acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ) are some of the important fault characteristic gases in oil-immersed transformer discharge faults. The concentration and production rate can effectively reflect the insulation performance of oil-paper power transformer. In order to realize the effective detection of gases in the oil, the Au atom-doped MoS 2 (Au-MoS 2 ) monolayer was proposed. To study adsorption properties of different gases, the density functional theory (DFT) was used to study applicability of Au-MoS 2 two-dimensional (2D) nanomaterials for gas sensor. Meanwhile, the adsorption properties, sensitivity and electronic behavior were calculated. The results show that the doped systems have a better sensing performance for C 2 H 2 , C 2 H 4 and C 2 H 6 . And Au-MoS 2 monolayer has a unique response to C 2 H 2 with appropriate adsorption energy (-1.056 eV) and charge transfer (0.252 e), which are far more than CH 4 (-0.065 eV, 0.037 e). Based on the above data, Au-MoS 2 monolayer has selectivity for different oil-dissolved gases.

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“…Moreover, K 2 InCoCl 6 is a quasi-ductile material, its ductility can be improved by doping proper impurity. Besides, Poisson’s ratio (σ) is also used to predict the interatomic bonding characters. , The σ values within 0.2–0.3 of Cl-based materials suggest a mixture of covalent and ionic characters, and the covalent character would be more dominant, especially for Rb 2 InCoCl 6 , while for F-based materials, the σ values within 0.2–0.3 suggest ionic characters, which is consistent with the Cauchy’s pressures.…”

Section: Resultsmentioning

confidence: 97%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Cited by 96 publications

References 43 publications

Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts

Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Cited by 96 publications

References 43 publications

Potassium-rich antiperovskites K3HTe and K3FTe and their structural relation to lithium and sodium counterparts

Potassium-rich antiperovskites K3HTe and K3FTe and their structural relation to lithium and sodium counterparts

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts

Potassium-rich antiperovskites K₃HTe and K₃FTe and their structural relation to lithium and sodium counterparts