Structural stability, electronic, and mechanical properties of new stable phases for the ternary alloy MgxCd1-xO
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Date
2021
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Publisher
University of Oum El Bouaghi
Abstract
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.
Description
Keywords
MgxCd1-xO; II-VI semiconductors; Structural stability; Mechanical properties