Mechanical Properties and Thermodynamic Parameters of Sr2 RuO4 and Sr2 RuO2 F2  Compounds under Pressure and Temperature Effects: Voigt–Reuss–Hill Approximations and Debye Model

Ziati, Meryem; Zahraouy, Hamid Ez

doi:10.47363/jpsos/2021(3)157

Cited by 6 publications

(9 citation statements)

References 18 publications

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“…The Sr 2 RuO 2 F 2 quaternary alloy, with a tetragonal crystal structure, is the subject of our extensive research regarding its mechanical properties. The stiffness matrix will be defined by the nine independent elastic constants specific to that material and crystal structure [39,40]:…”

Section: Mechanical Features: Vrh Approximationmentioning

confidence: 99%

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Correlation between mechano-electronic features and scattering rates using deformation potential theory

Ziati,

Lahlali,

Ez-Zahraouy

2024

Commun. Theor. Phys.

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This research paper has provided valuable insights into the electronic, mechanical, and transport properties of the Sr2RuO2F2 compound. The study shows that the Sr2RuO4 compound exhibits a metallic ground state and that the energy gap widens with oxygen substitution with fluorine. The concept of absolute deformation potential (ADP) and its correlation with band energies and strains is explained using deformation potential theory (DPT). The article also examines the mechanical features of Sr2RuO2F2 using the Voigt – Reuss – Hill approximation method and analyzes its elastic constants, bulk modulus, and shear modulus, indicating flexibility and suitability for optoelectronic applications. The role of acoustic phonons in scattering rates and carrier mobility in Sr2RuO2F2 and its potential for phonon – mediated superconductivity is explored. The intrinsic resistivity of electrons and holes under strain and its potential impact on superconductivity and electrical resistivity are also discussed. The insights provided by this study contribute to the current understanding of Sr2RuO2F2, and its potential applications.

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Section: Mechanical Features: Vrh Approximationmentioning

confidence: 99%

“…Pursuant to the Born-Huang stability criteria, which are both necessary and sufficient for a tetragonal system, a structure that is mechanically sound must fulfill the following requisites [39,40]:…”

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confidence: 99%

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Ziati,

Lahlali,

Ez-Zahraouy

2024

Commun. Theor. Phys.

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“…Computations of stain-stress tensors are established resting on Hooke's law (σ ij = C ijkl ε kl ), where σ ij represents the stress tensor, C ijkl is the elastic constant tensor, and ε kl is the Lagrangian strain tensor. The fundamental Hooke's law for Cs 2 PdBr 6 (Fm ̅ 3 m N°225) can be written as follows [34]: For Cs 2 PdBr 5.7504 I 0.2496 , Cs 2 PdBr 5.7504 Ag 0.2496 and Cs 2 PdBr 5.7504 B 0.2496 (P4mm N°99) structures, the Hooke's law is given by [39]: Where σ i and t i are the normal and shear stresses, respectively. ε i and g i are the normal and shear strains, respectively.…”

Section: Mechanical Stabilitymentioning

confidence: 99%

Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs₂PdBr₆ compound

Boubekraoui,

Ziati,

Ez-Zahraouy

2024

Phys. Scr.

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This investigation explores the properties of pure lead-free Cesium Hexabromopalladate (IV), Cs2PdBr6, and Cs2PdBr6-xYx (Y = Ag, B, I) (x = 0.2496) compounds using the Density Functional Theory (DFT) method. The study examines the compounds’ structural, electronic, optical, and thermoelectric attributes, establishing their negative formation energies and relative stability, indicating their potential for synthesis. The research reveals a decrease in indirect band gap with the incorporation of Iodine, Boron, and Silver dopants. Additionally, the optical properties, including the absorption coefficient and optical band gap, demonstrate pronounced absorbance and efficacy in the visible region. The transport properties are modelled, with the Seebeck coefficient indicating a transition from p-type to n-type conductive demeanor for B and Ag-doped Cs2PdBr6. The study concludes that pure Cs2PdBr6 and B, Ag, I-doped Cs2PdBr6 are superlative contenders for optoelectronic and solar cell applications. Overall, this research proffers valuable insights into the prospective applications of these compounds and their attributes.

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“…The Debye temperature is a special temperature of solids which exhibits the temperature at which the atomic vibrations of material reach their maximum of possible modes [48]. It is a proper estimation of the rigidity of solids [49].…”

Section: 22 Debye Temperaturesmentioning

confidence: 99%

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

Agouri¹,

Waqdim²,

Abbassi³

et al. 2023

Preprint

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In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic P bGeO 3 perovskite oxide are presented and computed using the WIEN2k code. The structural properties have been evaluated and they are in good agreement with the theoretical and experimental data. A phonon dispersion is made and it reveals that the cubic P bGeO 3 perovskite is dynamically stable. In addition, the electronic properties of P bGeO 3 shows an opening gap energy, meaning a semiconductor behavior with an indirect band gap equal to 1.67 eV . Moreover, the obtained elastic constants of cubic P bGeO 3 satisfy Born's mechanical stability criteria, and this indicates that our compound behaves as a stable ductile material. The temperature-pressure effects on thermodynamic parameters are investigated using the Gibbs2 package. Finally, based on the obtained results about the cubic P bGeO 3 perovskite properties, we assume that this compound will have potential applications.

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Mechanical Properties and Thermodynamic Parameters of Sr2 RuO4 and Sr2 RuO2 F2 Compounds under Pressure and Temperature Effects: Voigt–Reuss–Hill Approximations and Debye Model

Cited by 6 publications

References 18 publications

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs₂PdBr₆ compound

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

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Mechanical Properties and Thermodynamic Parameters of Sr2 RuO4 and Sr2 RuO2 F2 Compounds under Pressure and Temperature Effects: Voigt–Reuss–Hill Approximations and Debye Model

Cited by 6 publications

References 18 publications

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Correlation between mechano-electronic features and scattering rates using deformation potential theory

Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs2PdBr6 compound

Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

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Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs₂PdBr₆ compound