Crystal field and Ce3+ ion energy levels of CeCl3 compound

Abstract

In this paper, the crystal field parameters (CFPs) have been calculated in the framework of the density functional theory using a novel theoretical approach proposed by Pavel Novák et al. and extracting the WANNIER functions from the Bloch eigenstates for the CeCl3 compound. Then, the calculated CFPs  have been used in an effective atomic-like Hamiltonian, including the crystal field, 4f-4f correlation and spin-orbit coupling, and the splitted energy levels of Ce3+ ion by crystal field have been derived by diagonalization of the Hamiltonian. A hybridization parameter, , has been used to improve the results. The results are found to be in agreement with the experimental data

Keywords

• Crystal Field Parameters
• Density Functional Theory
• Wannier Functions
• Strongly Correlated Systems
• Effective Hamiltonian