,Theoretical Investigations of the Physical Properties of Cd1-xCaxO Ternary Alloys

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The structural,electronic and thermodynamic properties of Cd1-x Cax O teary alloys are calculated using the first principles calculations performed within the framework of density functional theory.The exchange correlation potential for structural properties is calculated by the standard generalized gradient approximation (GGA) of Perdew et al.,while for the electronic properties,the modified Becke-Johnson (MBJ) scheme is also applied.A deviation of the lattice constants from Vegards law and bulk modulus from linear concentration dependence (LCD) are observed for the alloys.In addition,the thermodynamic stability of the alloys is investigated by calculating the critical temperatures of a11oys.
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