Calculating the positron – electron correlation energy in ZnO with the modified single wave function for positron

Abstract

The ZnO – positron system is studied and its positron – electron correlation energy is estimated in its ground state. The positron binds with the outer shell electrons of Zinc and Oxigen to form the pseudo ZnO – positron molecule before it anihilates with one of these electrons. In this work, the single wave function for positron is modified according to the principle of linear superposition, and by using Variational Quantum Monte – Carlo method (VQMC) the correlation energy of this system is estimated with the value E_c^e-p = - 9.3 ± 1.1 eV. It turns out that the value is closer to results estimated by other methods than the value that we previously reported.