Crystal field and Ce3+ ion energy levels of CeCl3 compound

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Mollabashi l.; Sadeghi Kelishadi E.; JALALI ASADABADI S.

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Journal: Iranian Journal of Physics Research Year:2018 | Volume:18 | Issue:1 Page(s): 105-113

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Information Journal Paper

Title

Crystal field and Ce3+ ion energy levels of CeCl3 compound

Author(s)

Mollabashi l. | Sadeghi Kelishadi E. | JALALI ASADABADI S. | Issue Writer Certificate

Keywords

strongly correlated compoundsQ1

effective HamiltonianQ1

crystal fieldQ1

density functional theoryQ2

WANNIER functionsQ1

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 Nová k 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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APA: Copy

Mollabashi, l., Sadeghi Kelishadi, E., & JALALI ASADABADI, S.. (2018). Crystal field and Ce3+ ion energy levels of CeCl3 compound. IRANIAN JOURNAL OF PHYSICS RESEARCH, 18(1 ), 105-113. SID. https://sid.ir/paper/1415/en

Vancouver: Copy

Mollabashi l., Sadeghi Kelishadi E., JALALI ASADABADI S.. Crystal field and Ce3+ ion energy levels of CeCl3 compound. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2018;18(1 ):105-113. Available from: https://sid.ir/paper/1415/en

IEEE: Copy

l. Mollabashi, E. Sadeghi Kelishadi, and S. JALALI ASADABADI, “Crystal field and Ce3+ ion energy levels of CeCl3 compound,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 18, no. 1 , pp. 105–113, 2018, [Online]. Available: https://sid.ir/paper/1415/en

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