Structural Properties and Phase Transition of Lithium/Copper Oxides, Depending on CuxLi2-xO (x=0, 1, 2) System - &lt;i&gt;Ab Initio&lt;/i&gt; Study

Rekab-Djabri, Hamza; Daoud, Salah; Salam, Manal M. Abdus; Louhibi-Fasla, S.

doi:10.12693/aphyspola.140.34

Cited by 2 publications

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“…It is well known that the crystal packing of solid and its electronic structure was considerably influenced by applying high pressures [28]. Under high hydrostatic compression, the zinc-blende (B3) structure of CdSe transforms to the rock-salt (B1) phase at the pressure of around 2.87 GPa [29], while for the ZnS compound, the transition pressure from B3 to B1 was reported between the limits of 14.7 and 17.4 GPa, respectively [30].…”

Section: Structural and Thermodynamic Propertiesmentioning

confidence: 99%

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An Ab-Initio Study

2023

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Using the full-potential linearized augmented plane wave plus local orbital method based on spinpolarized density functional theory, we investigate the parameters of the structure, the electronic, magnetic, and thermodynamic properties of cubic zinc-blende Cd0.75Cr0.25Se and Zn0.75Cr0.25S ordered ferromagnetic materials. We adopt the Perdew-Burke-Ernzerhof generalized gradient approximation and the modified Becke-Johnson exchange potential for the exchange-correlation energy and potential. Furthermore, the effect of high pressure on the normalized unit cell volume, bulk modulus, and Grüneisen parameter for both CdSe and ZnS binary compounds as well as for Cd0.75Cr0.25Se and Zn0.75Cr0.25S partially substituted materials was also predicted. The results indicate that both these materials are stabilized in the ferromagnetic phase. Using the modified Becke-Johnson approach and Perdew-Burke-Ernzerhof generalized gradient approximation, our calculations also demonstrate that both Cd0.75Cr0.25Se and Zn0.75Cr0.25S alloys are semiconductors with the magnetic moment of 4 µB per formula unit. Furthermore, the calculations of the s-d exchange constant and p-d exchange constant clearly indicate the magnetic nature of these compounds. Finally, in order to gain further information, basic thermodynamic properties such as heat capacity, thermal expansion coefficient, and entropy have been explored using the quasi-harmonic Debye model.

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Section: Structural and Thermodynamic Propertiesmentioning

confidence: 99%

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An Ab-Initio Study

2023

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“…The melting phenomenon happens when the Gibbs free energy of the liquid becomes lower than that of the solid phase for the considered material. In recent years, there has been a tremendous amount of works on the melting point Tm correlation with the elastic constants Cij in solids [25], [26]. However, in spite of all this, no unique empirical model is available which can explain fairly well the correlation of the melting point Tm with the elastic constants for all solids in general [26].…”

Section: Thermal Propertiesmentioning

confidence: 99%

“…In recent years, there has been a tremendous amount of works on the melting point Tm correlation with the elastic constants Cij in solids [25], [26]. However, in spite of all this, no unique empirical model is available which can explain fairly well the correlation of the melting point Tm with the elastic constants for all solids in general [26]. For materials with cubic structures, the melting point Tm and the elastic constants Cij are related by [15]:…”

Section: Thermal Propertiesmentioning

confidence: 99%

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

Mezouar

Bioud

Rekab-Djabri

et al. 2022

Annals of West University of Timisoara - Physics

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The present work aims to predict the elastic constants and other significant properties of ordered BxAl1-xSb (0 ≤ x ≤ 1) ternary semiconducting alloys. We report the initial results of the elastic stiffness constants, the bulk modulus, the aggregate shear modulus, the Cauchy ratio, the aggregate Young’s modulus, the Born ratio, the isotropy factor, the fracture toughness and the longitudinal, transverse and average sound velocities. The Debye temperature and the melting point were also predicted using two different empirical expressions. Except the Cauchy ratio, which decreases with enhancing boron content x, all other physical quantities of BxAl1-xSb alloys increase gradually and monotonically with increasing of boron concentration x in the range 0-1. Our obtained data for BSb and AlSb binary semiconducting compounds are discussed and analyzed in comparison with experimental and other theoretical values of the literature. Generally, our data for BSb and AlSb are in good agreement with other results reported previously in literature. Indeed, our obtained value (335.82 K) of the Debye temperature for AlSb compound overestimates the result (328.6 K) reported by Salehi et al. by around 2.03%, while that (1520 K) of the melting point for BSb overestimates the result (1500 K) reported recently by Bioud et al. by around 1.34%. Furthermore, to the best of our knowledge, no theoretical or experimental data were reported in the literature on the elastic constants and other properties for BxAl1-xSb alloys to compare with them.

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Structural Properties and Phase Transition of Lithium/Copper Oxides, Depending on Cu_xLi_2-xO (x=0, 1, 2) System - <i>Ab Initio</i> Study

Cited by 2 publications

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Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys

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Structural Properties and Phase Transition of Lithium/Copper Oxides, Depending on CuxLi2-xO (x=0, 1, 2) System - <i>Ab Initio</i> Study

Cited by 2 publications

References 0 publications

Structural, Thermodynamic and Magneto-Electronic Properties of Cd0.75Cr0.25Se and Zn0.75Cr0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd0.75Cr0.25Se and Zn0.75Cr0.25S: An <i>Ab-Initio</i> Study

Theoretical Prediction of Mechanical Properties of BxAl1−xSb Ternary Semiconducting Alloys

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Structural Properties and Phase Transition of Lithium/Copper Oxides, Depending on Cu_xLi_2-xO (x=0, 1, 2) System - <i>Ab Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Theoretical Prediction of Mechanical Properties of B_xAl_1−xSb Ternary Semiconducting Alloys