M. SAIB Salima

Prof

Directory of teachers

Department

Departement of Physics

Research Interests

physique

Contact Info

University of M'Sila, Algeria

Email : salima.saib@univ-msila.dz

On the Web:

  • Google Scholar N/A
  • ResearchGate
    ResearchGate N/A
  • ORCID N/A
  • SC
    Scopus N/A

Recent Publications

2024-07-29

Elastic, Electronic, Optical, and Thermodynamic Properties of the Half-Heusler LiScSi1−xCx Alloy in α-Phase: A DFT Simulation Study

The structural, elastic, electronic, and thermodynamic properties of a LiScSi1−xCx alloy in the α-phase were investigated using density functional theory with the plane-wave pseudopotential method and the alchemical mixing approximation in ABINIT code. We computed ground-state properties including lattice constants, bulk modulus, energy gap, refractive index, and optical dielectric constant for the LiScSi1−xCx compounds. Our results align well with existing theoretical data for the parent compounds LiScSi and LiScC. We found that the fundamental bandgap for the α-LiScSi1−xCx alloy varied from 0.865 eV to 1.143 eV using the B3LYP approach, indicating potential applications in optoelectronic devices such as photodetectors and light-emitting diodes (LEDs), where precise control over electronic and optical properties is crucial. Additionally, we calculated the electron and hole effective masses, which showed a decrease with increasing carbon concentration; the electron effective mass ranged from 0.042m* for LiScSi to 0.035m* for LiSiC. The LiScSi1−xCx alloy in the α-phase consistently exhibited direct semiconductor behavior (X → X) across all concentrations. We also predicted the variation in thermodynamic properties, including unit cell volume, bulk modulus, heat capacity, and thermal expansion coefficient, with temperature for various carbon concentrations. These findings contribute to a deeper understanding of the material’s potential applications in electronic and thermoelectric devices.
Citation

M. SAIB Salima, (2024-07-29), "Elastic, Electronic, Optical, and Thermodynamic Properties of the Half-Heusler LiScSi1−xCx Alloy in α-Phase: A DFT Simulation Study", [national] Journal of Electronic Materials , springer

Read Full Paper
2024-06-14

Mechanical and thermoelectric properties of ZrX2 and HfX2 (X = S and Se) from Van der Waals density-functional theory

The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.
Citation

M. SAIB Salima, (2024-06-14), "Mechanical and thermoelectric properties of ZrX2 and HfX2 (X = S and Se) from Van der Waals density-functional theory", [national] Journal of Molecular Graphics and Modelling , elsevier

Read Full Paper
2024-05-18

Phonon frequencies, dielectric constants and polaron properties in CdxZn1-xS ternary semiconductor alloying

First-principles pseudo-potential computations established on the density functional perturbation theory have been utilized for calculating frequencies of optical phonons, high-frequency and static dielectric constants, Frӧhlich coupling parameter, Debye temperature of longitudinal phonon frequency and effective polar field for zinc-blende CdxZn1-xS semiconductor ternary alloys. The frequencies of these phonons, and hence the dielectric constants, are found to be composition dependent. The higher the dielectric constant is, the better a material functions as an insulator. The large dielectric constant in CdxZn1-xS is mainly due to a pseudo-potential of low frequency phonons with large mode effective charge. The predisposition of experimental consequences display shapely convention with our datum. Otherwise, our consequences are predictions. The compositional dependence of the features of interest display at all events non-monotonic behavior. The survey may be beneficial for the distinguishing permission of CdZnS-stabilized quantum well apparatus.
Citation

M. SAIB Salima, (2024-05-18), "Phonon frequencies, dielectric constants and polaron properties in CdxZn1-xS ternary semiconductor alloying", [national] Materials Science and Engineering: B , elsevier

Read Full Paper
2023-07-17

Theoretical investigation of electronic, mechanical, piezoelectric and thermodynamic properties of half-heusler LiBeAsxSb1-x alloys Benyettou, S. , Saib, S. , Bouarissa, N. , Thatribud, A.

Abstract
This work is an investigation of the band structure and related properties of α-LiBeAsxSb1-x half-Heusler alloys. The computations were performed with the help of density functional theory, using the alchemical mixing approximation that ABINIT code offers. In addition, several thermodynamic quantities were examined and discussed. Our obtained results correspond to previous data. The investigated alloy system was found to be an indirect (Γ→X) semiconductor for all alloy contents x, ranging from zero to one. The current findings show that for an appropriate choice of alloy content and temperature, α-LiBeAsxSb1-x may provide other opportunities for advancing new physical properties that can be applicable to novel electronic devices.
Citation

M. SAIB Salima, (2023-07-17), "Theoretical investigation of electronic, mechanical, piezoelectric and thermodynamic properties of half-heusler LiBeAsxSb1-x alloys Benyettou, S. , Saib, S. , Bouarissa, N. , Thatribud, A.", [national] Physica Scripta , iopscience

Read Full Paper
2023-02-21

Phase stability and physical properties of lanthanum dicarbide under pressure

First-principles calculations of electronic parameters, mechanical and dynamical stabilities on superconducting properties of the body-centered tetragonal intermetallic lanthanum dicarbide LaC2 have been reported at zero and high pressures. The investigated properties have been established through both full-potential-linearized augmented plane wave (FP-LAPW) and plane-wave pseudopotential (PW-PP) approaches, in conjunction with the generalized gradient approximation (GGA). Our investigations validate that the LaC2 crystal has a mechanical and dynamical stability under normal conditions. The generalised mechanical stability criteria applied to compressed LaC2, suggest that the compound remains stable for pressures below 18.30 GPa. The evaluated superconducting critical temperature Tc and the electron–phonon coupling parameter λ at zero pressure are found to be in excellent concordance with the experimental data. Furthermore, at elevated pressures, Tc and λ are predicted to decrease and the normalised specific heat jump remains unchanged.
Citation

M. SAIB Salima, (2023-02-21), "Phase stability and physical properties of lanthanum dicarbide under pressure", [national] philosophical magazine , taylor and francis

Read Full Paper
← Back to Researchers List