Volume 18, Issue 1 ((Iranian Journal of Physics Research,Spring 2018)                   IJPR 2018, 18(1): 105-113 | Back to browse issues page

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Hezar Gerib Avenue, Isfahan 81746-73441, Iran , saeid.jalali.asadabadi@gmail.com
Abstract:   (4068 Views)

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

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Type of Study: Research | Subject: Condensed Matter Physics