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  1. Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods
    Gagui S, Meradji H, Ghemid S, Naeem S, Haq BU, Ahmed R, et al.
    J Mol Model, 2022 Dec 21;29(1):14.
    PMID: 36542150 DOI: 10.1007/s00894-022-05412-4
    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 properties of the ternary alloying of the scandium and yttrium nitrides (Sc1-xYxN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc1-xYxN alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc1-xYxN at all above said compositions were done at the level of "Wu-Cohen generalized gradient approximation (Wu-GGA)" within DFT. However, Trans-Blaha (TB) approximation of the "modified Becke-Johson (mBJ)" potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the "quasi-harmonic Debye model." The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.
  2. First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1-xBix alloys
    Oumelaz F, Nemiri O, Boumaza A, Meradji H, Ghemid S, Khenata R, et al.
    J Mol Model, 2023 Mar 31;29(4):124.
    PMID: 37000284 DOI: 10.1007/s00894-023-05497-5
    CONTEXT: 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 compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results. Electronic band structures at the above-mentioned concentrations are also determined. Likewise, the impact of the varying temperature and pressure on Debye temperature, heat capacity, and entropy is analyzed as well. Furthermore, elastic constants and related elastic moduli results are also computed. Our results show that alloys are stable and found to be in brittle nature. This is the first quantitative study related to ternary alloys (AlP1-xBix) at mentioned concentrations. We soon expect the experimental confirmation of our predictions.

    METHOD: The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.

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