Physical properties of BaRu2X2 (X = P, As) superconducting compound sunder pressure effects: Ab initio study

Radjai, Missoum; Bouhemadou, A.

doi:10.1016/j.physc.2022.1354176

Cited by 5 publications

(1 citation statement)

References 52 publications

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“…The computations were executed using the subsequent convergence criteria: ´-5 10 6 eV/atom for the total energy, 0.01 eV/Å for the ionic Hellmann-Feynman force, 0.02 GPa for the highest stress, and ´-5 10 4 Å for the maximum ionic displacement. The stress-strain approach was employed to compute the elastic constants (C ij ) of a single crystal [32,33]. The elastic constants of single crystals were determined using the following convergence criteria: ´-1 10 6 eV/atom for the total energy, 0.002 eV/Å for the Hellman-Feynman force, and ´-5 10 4 Å for the maximum ionic displacement.…”

Section: Computational Methods and Settingsmentioning

confidence: 99%

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework

Radjai,

Saad Essaoud,

Bouhemadou

et al. 2024

Phys. Scr.

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In this study, we employed the pseudopotential plane wave approach to examine the influence of the X atom (X = Be, Ca, or Sr) on the physical properties of isostructural chloroperovskites GaXCl3. The GGA-PBEsol and LDA functionals were employed to simulate the exchange-correlation interactions. The computed equilibrium lattice parameters exhibit a high level of concordance with the existing theoretical findings. The cohesion energy and enthalpy of formation were computed to verify the energetic stability of the materials under consideration. The determined values of the single-crystal elastic constants (Cij) indicate that GaBeCl3 remains mechanically stable up to a hydrostatic pressure of 18 GPa. Similarly, GaCaCl3 preserves its stability up to 5 GPa, while GaSrCl3 remains mechanically stable up to 1.25 GPa. The projected Cij values were used to estimate several elastic moduli and related properties, including the shear and bulk moduli, sound wave speeds, Young's modulus, Poisson's ratio, and Debye temperature. The quasiharmonic Debye approach was employed to examine various thermal parameters, including the temperature dependence of the unit cell volume, bulk modulus, expansion coefficient, Debye temperature, isochoric and isobar heat capacities, Grüneisen parameter, and entropy function. It has been shown that GaBeCl3 demonstrates a lower thermal expansion coefficient and a higher Debye temperature in comparison to GaCaCl3 and GaSrCl3.

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Section: Computational Methods and Settingsmentioning

confidence: 99%

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework

Radjai,

Saad Essaoud,

Bouhemadou

et al. 2024

Phys. Scr.

Self Cite

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A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties

Al-Essa,

Essaoud,

Bouhemadou

et al. 2024

J Inorg Organomet Polym

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Ab Initio Prediction of the Structural, Elastic and Thermodynamic Properties Under Hydrostatic Pressure of the Ternary Tetragonal Phosphides XRh2P2 (X = Ca, Ba) for Superconducting Application

Slimani,

Radjai,

Bouhemadou

et al. 2024

J Supercond Nov Magn

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Physical properties of BaRu2X2 (X = P, As) superconducting compound sunder pressure effects: Ab initio study

Cited by 5 publications

References 52 publications

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework

A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties

Ab Initio Prediction of the Structural, Elastic and Thermodynamic Properties Under Hydrostatic Pressure of the Ternary Tetragonal Phosphides XRh2P2 (X = Ca, Ba) for Superconducting Application

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Physical properties of BaRu2X2 (X = P, As) superconducting compound sunder pressure effects: Ab initio study

Cited by 5 publications

References 52 publications

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework

A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties

Ab Initio Prediction of the Structural, Elastic and Thermodynamic Properties Under Hydrostatic Pressure of the Ternary Tetragonal Phosphides XRh2P2 (X = Ca, Ba) for Superconducting Application

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Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework

Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl₃ (X = Be, Ca, or Sr) using DFT framework