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In this paper, structural and thermal properties of Zn1-xCdxO alloys for x=0, 0.125,
0.25, 0.375, 0.5, and 0.625 have been investigated by Ab initio calculations method. Both
lattice constants a and c of wurtzite structure follow Vegard's law and are in a good agreement
with the experimental data for x=0. The diagrams of specific heat at constant volume versus
temperature for different values of x have been plotted and values of specific heat at constant
pressure for different concentrations of x at 300K, 600K and 900K have been obtained. The
value of specific heat at constant pressure for ZnO has a good consistency with experimental
data. Specific heat at constant volume increased by increasing temperature and specific heat at
constant pressure decreased by increasing x. The diagrams of Debye temperature versus x at
0K, 300K, 600K and 900K have been plotted, too. These diagrams state that Debye
temperature decreases by increasing x or increasing temperature.
Keywords: ab initio calculations, thermal properties, Debye-Gruneisen model, Zn1-xCdxO alloy. |
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