摘要
The structural, electronic and thermodynamic properties of Cd1-x CaxO ternary 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 （MB3） scheme is also applied. A deviation of the lattice constants from Vegard＇s 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 alloys.
The structural, electronic and thermodynamic properties of Cd1-x CaxO ternary 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 （MB3） scheme is also applied. A deviation of the lattice constants from Vegard＇s 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 alloys.
