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7 Result(s)

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  1. No Access

    Article

    Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation

    The present study reports the properties of pressure-induced phase transition, electronic and optical of phosphides XSiP2 under pressure in chalcopyrite, sodium chloride (rock salt), and Wurtzite phases. The stud...

    O. Drici, F. Semari, H. Meradji, S. Ghemid, R. Khenata… in Journal of Molecular Modeling (2024)

  2. No Access

    Article

    First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1−xBix alloys

    In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP1−xBix) at different concentrations is presented. The obtained results from our first-principle calculations are...

    F. Oumelaz, O. Nemiri, A. Boumaza, H. Meradji, S. Ghemid… in Journal of Molecular Modeling (2023)

  3. No Access

    Article

    Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods

    Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical...

    S. Gagui, H. Meradji, S. Ghemid, S. Naeem, Bakhtiar Ul Haq… in Journal of Molecular Modeling (2022)

  4. Article

    Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys

    S. Touam, N. Mounis, A. Boumaza, S. Ghemid, H. Meradji… in Journal of Molecular Modeling (2022)

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  5. No Access

    Article

    Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys

    The structural, electronic, elastic, and optical properties of ternary alloys GaPxBi1−x as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential lineari...

    S. Touam, N. Mounis, A. Boumaza, S. Ghemid, H. Meradji… in Journal of Molecular Modeling (2022)

  6. No Access

    Article

    Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method

    In the present paper, the structural, electronic, and linear optical properties of different phases of the gallium nitride (GaN) have been investigated. The zinc blende and wurtzite phases of the GaN have been...

    F. Z. Gasmi, R. Chemam, R. Graine, B. Boubir, H. Meradji in Journal of Molecular Modeling (2020)

  7. No Access

    Article

    Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation

    The structural stability and optoelectronic properties of the ternary Ba1−xBexS alloys along with the pure binary compounds BaS and BeS in the rock-salt (B1) and zinc-blende (B3) phases were investigated by the d...

    S. Gagui, H. Bendjeddou, H. Meradji, B. Chouial… in Journal of Molecular Modeling (2020)