Ab initio investigation of phase separation in Ca1−xZnxO alloys

First-principles study of the ground-state properties and the stability of Ca_1−xZn_xO solid solutions is presented using the full-potential linearized augmented plane wave (FP-LAPW) method. We employed the local density approximation (LDA) to the exchange-correlation potential. It is found that the structural parameters, i.e., lattice constants and bulk moduli deviate from the linear function of the composition x. We determined the equation of state of the alloys and showed an increasing compressibility function of composition. The formation energy is viewed as an energetic balance between pure structural constraints and quantum chemical effects. Thus, a phase separation over the whole range of concentration is expected. The origin of the miscibility gap has a chemical nature. Also, the thermodynamic stability of the alloys was investigated.