Browsing by Author "Amrani, Bouhalouane"

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    Structural stability, electronic, and mechanical properties of new stable phases for the ternary alloy MgxCd1-xO
    (University of Oum El Bouaghi, 2021) Djezzar, Nor El Houda; Driss-Khodja, Kouider; Amrani, Bouhalouane
    With the development of technology, finding new crystallographic phases with remarkable properties and that are easy to be elaborated experimentally is highly recommended. The II-VI semiconductors are very interesting materials for various applications due to the possibility to preselect and control their physical properties; which can be realized by varying the atomic concentration to form alloys. Herein, density functional theory (DFT) calculation has been performed for the alloy MgxCd1-xO to investigate the thermodynamic, dynamical, and local stability of MgCdO2 for 50% of concentration and MgCd3O4 for 25%. MgCdO2 is stable in a tetragonal phase whereas, the MgCd3O4 is not stable in the same cubic phase predicted for 75% (Pm-3m) in the previous work, instead, it is stable in another cubic phase (P-43m). the elastic constants and mechanical properties predict that adding Mg atoms to the alloy enhance the resistance of the material.