Structural, elastic and thermodynamic properties of YRh: DFT study

Benamrani, A.; Daoud, Salah; Salam, Manal M. Abdus; Rekab-Djabri, Hamza

doi:10.1016/j.mtcomm.2021.102529

Cited by 15 publications

(10 citation statements)

References 44 publications

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“…4, we observe clearly that the crystal density ρ of GaSb semiconducting material increases with increasing of pressure. Similar qualitative behaviors have been reported for the crystal density ρ versus pressure for cubic zinc-blende AlP semiconducting compound [3], B x Al 1-x Sb ternary alloys [22], (B2-type) Yttrium-Rhodium (YRh) rare earth intermetallic compound [32], cubic zinc-blende thallium phosphide (TlP) compound [33], and cubic zinc-blende boron phosphide (BP) compound [34]. The crystal density ρ of GaSb material started with the value 5.283 g/cm 3 at zero-pressure, and it reaches the value of 5.652 g/cm 3 at 3.5 GPa.…”

Section: Hydrostatic Pressure Effectsupporting

confidence: 80%

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Bengasmia

Boutahar

et al. 2023

jpcr

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Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effecton the structural properties of GaSb semiconducting material. The projected augmented wavepseudopotentials (PAW) approach in the framework of the density functional theory (DFT) asimplemented in the Quantum Espresso code was used. The exchange-correlation functional wasdescribed with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative ofthe bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of statewere found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with theavailable experimental values and other theoretical data of the literature. In addition, the meltingpoint, the lattice thermal expansion coefficient and the microhardness of our material of interestwere also calculated and compared with the available experimental data of the literature.

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Section: Hydrostatic Pressure Effectsupporting

confidence: 80%

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Bengasmia

Boutahar

et al. 2023

jpcr

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“…2 -Crystal density as a function of pressure for CaX (X  Se, Te) compounds, along that of CaS compound [16] It is found from Fig. 2 that the variation of the crystal density ρ against pressure reported for CaSe and CaTe compounds is similar to those observed for other materials versus pressure as per literature [17][18][19].…”

Section: Crystal Densitymentioning

confidence: 56%

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Okba¹,

Mezouar²

2022

J. Nano- Electron. Phys.

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Based on the experimental equations of state (EOS) of the parameters reported in the literature, in the present work, we reproduced the variation in the unit cell volume up to phase transition pressure for calcium-based chalcogenide CaX (X  S, Se, Te) semiconductor materials. We also studied the high-pressure effect on the crystal density, isothermal bulk modulus, the first order pressure derivative of the isothermal bulk modulus, and the Grüneisen parameter for CaX (X  S, Se, Te) binary compounds. It was found that, as the pressure increases, both the crystal density and the isothermal bulk modulus increase, while the first order pressure derivative of the bulk modulus and the Grüneisen parameter decrease gradually for all materials of interest. Similar behaviors of all these parameters against pressure were observed for several materials in the literature.

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“…Microhardness is one of the most parameters used in the characterization of solids; it is related to the valence electron density, the ionicity, and the bond-length [35]. It can be noted also that the microhardness of real crystal is very strongly affected by the presence of dislocations and other point defects [35].…”

Section: Elastic Moduli and Microhardnessmentioning

confidence: 99%

“…Although several theoretical works [14], [15], [16], [17] have been published on the elastic constants of the CZTS compound, unfortunately, none of them predicted the microhardness of this material. Theoretically, the Vickers hardness HV can be calculated from the following empirical expression [24], [35]: HV = 0.92 k 1.137 G 0.708 , where k= G/B is the Pugh's ratio. The microhardness is expressed as a function of the aggregate Young modulus E and Poisson ratio νas follows [36]:…”

Section: Elastic Moduli and Microhardnessmentioning

confidence: 99%

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

Boutahar

Benamrani

et al. 2022

Annals of West University of Timisoara - Physics

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In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV , the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

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Structural, elastic and thermodynamic properties of YRh: DFT study

Cited by 15 publications

References 44 publications

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

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Structural, elastic and thermodynamic properties of YRh: DFT study

Cited by 15 publications

References 44 publications

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Elastic Constants of Tetragonal Cu2ZnSnS4Semiconductor: AB-Initio Calculation

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Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation