Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Ong, Marc; Hammouri, Mahmoud; Jishi, Radi A.

doi:10.1155/2018/3762451

Cited by 4 publications

(3 citation statements)

References 35 publications

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“…Recently, perovskite chalcogenide has attracted increased attention in different applications. SbCrSe 3 and SiCrTe 3 are promising for infrared detection application [14]. LaYS 3 is a promising candidate for photoelectrochemical water splitting [15].…”

Section: Introductionmentioning

confidence: 99%

Structural stabilities, mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) from first-principles study

et al. 2022

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In this study, first-principles calculations have been used to study the mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) in the triclinic phase. The structural stabilities of perovskite were investigated through Goldschmidt’s tolerance factor (t) and phonon dispersion. It was indicated that all of the investigated materials construct stable perovskite structures. The mechanical properties of chalcogenide perovskites ABS3 were systematically investigated by density functional theory (DFT). The DFT method was considered within the meta-generalized gradient approximation revTPSS. The elastic properties of materials give the data necessary in understanding the bonding property between adjacent atomic planes, stiffness, bonding anisotropic, and structural stability of the material. The independent elastic constants Cij have been used for the prediction of mechanical properties like bulk modulus (B), Shear modulus (G), Young’s modulus (E) Poisson’s ratio (ν), and the universal anisotropic index (AU). The mechanical stability, brittleness, and ductility behaviors of materials were discussed. The covalent, ionic, and metallic nature of the materials were also discussed. The thermodynamic parameters including heat capacity, entropy, enthalpy, and free energy were also computed and discussed with a wide range of temperatures (0–1000 K).

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Section: Introductionmentioning

confidence: 99%

Structural stabilities, mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) from first-principles study

et al. 2022

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“…The introduction of heavy metal atoms, as well as d-and f-elements into the crystal lattice of these compounds, can lead to an improvement in their thermoelectric properties [9], and also give them additional functionality, for example, magnetic properties, as well as the properties of TI [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

MODELING THE PHASE DIAGRAM OF THE Tl9TbTe6–Tl4PbTe3–Tl9BiTe6 SYSTEM

Imamaliyeva¹,

Alakbarzade²,

Mamedov³

et al. 2021

AChJ

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The analytical multi 3D model of phase diagram of the Tl9TbTe6–Tl8Pb2Te6–Tl9BiTe6 system was obtained as temperature dependence on the composition using the Multipurpose Genetic Algorithm (MGA). It was determined that the system is characterized by the formation of continuous solid solutions with tetragonal Tl5Te3-type structure (δ-phase). The boundaries of the uncertainty band for the liquidus and solidus surfaces of the δ-phase and the TlTbTe2 compound are determined. The thermodynamic functions of mixing of the solid solutions depending on the composition and temperature are determined based on the model of regular solutions of non-molecular compounds. It was established that the δ-phase possess thermodynamic stability in the entire concentration interval

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“…The introduction of heavy metal atoms as well as d-and f-elements into the crystal lattice of these compounds can lead to an improvement in their thermoelectric properties [9], and also give them additional functionality, for example, magnetic properties, as well as the properties of TI [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic study of the thallium-thulium tellurides by EMF method

Imamaliyeva¹,

Mekhdiyeva²,

Jafarov³

et al. 2021

Bull. of the Kar. Univ. "Chem". Ser.

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In this study the phase equilibria in the Tl2Te–Tl2Te3–TlTmTe2compositions area of the Tl–Tm–Te ternary system were studied by powder X-ray diffraction (PXRD) analysis. Based on PXRD data, the solid-phase equi-libria diagram was plotted. The thermodynamic functions of the Tl9TmTe6and TlTmTe2ternary compounds were calculated by the electromotive forces method. The electrochemical cells of the following type (−) TmТе (s.) | glycerol + KCl + TmCl3 | (Tm in alloys of Tl–Tm–Te system) (s.) (+) were assembled and their EMF were measured in the 300-450 Ktemperature range. Based on obtained EMF data for the Tl2Te3–TlTe–TlTmTe2and TlTe–TlTmTe2–Tl9TmTe6three-phase regions, the relative partial thermodynamic functions of TmTe in alloys were calculated. The combination of these functions with the partial molar functions of thulium in TmTe allowed calculating the corresponding partial functions of thulium in the above phase regions. The potential-forming reactions responsible for the indicated partial molar values were obtained based on con-structed solid-phase equilibria diagram. Using indicated potential-forming reactions, for the first time, the standard thermodynamic functions of formation and standard entropies of the Tl9TmTe6and TlTmTe2 compounds were calculated.

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Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Cited by 4 publications

References 35 publications

Structural stabilities, mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) from first-principles study

Structural stabilities, mechanical and thermodynamic properties of chalcogenide perovskite ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) from first-principles study

MODELING THE PHASE DIAGRAM OF THE Tl9TbTe6–Tl4PbTe3–Tl9BiTe6 SYSTEM

Thermodynamic study of the thallium-thulium tellurides by EMF method

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