Crystal field and Ce3+ ion energy levels of CeCl3 compound
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 cal...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2018-06-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-339-2&slc_lang=en&sid=1 |
| _version_ | 1818298555870216192 |
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| author | L Mollabashi E Sadeghi Kelishadi S Jalali-Asadabadi |
| author_facet | L Mollabashi E Sadeghi Kelishadi S Jalali-Asadabadi |
| author_sort | L Mollabashi |
| collection | DOAJ |
| description | 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 |
| first_indexed | 2024-12-13T04:37:12Z |
| format | Article |
| id | doaj.art-f890a3eb9a1a49c09ddace2318cdffe9 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 2345-3664 |
| language | English |
| last_indexed | 2024-12-13T04:37:12Z |
| publishDate | 2018-06-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-f890a3eb9a1a49c09ddace2318cdffe92022-12-21T23:59:24ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572345-36642018-06-01181105113Crystal field and Ce3+ ion energy levels of CeCl3 compoundL Mollabashi0E Sadeghi Kelishadi1S Jalali-Asadabadi2 Hezar Gerib Avenue, Isfahan 81746-73441, Iran Hezar Gerib Avenue, Isfahan 81746-73441, Iran Hezar Gerib Avenue, Isfahan 81746-73441, Iran 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 datahttp://ijpr.iut.ac.ir/browse.php?a_code=A-10-339-2&slc_lang=en&sid=1Crystal Field Parameters Density Functional Theory Wannier Functions Strongly Correlated Systems Effective Hamiltonian |
| spellingShingle | L Mollabashi E Sadeghi Kelishadi S Jalali-Asadabadi Crystal field and Ce3+ ion energy levels of CeCl3 compound Iranian Journal of Physics Research Crystal Field Parameters Density Functional Theory Wannier Functions Strongly Correlated Systems Effective Hamiltonian |
| title | Crystal field and Ce3+ ion energy levels of CeCl3 compound |
| title_full | Crystal field and Ce3+ ion energy levels of CeCl3 compound |
| title_fullStr | Crystal field and Ce3+ ion energy levels of CeCl3 compound |
| title_full_unstemmed | Crystal field and Ce3+ ion energy levels of CeCl3 compound |
| title_short | Crystal field and Ce3+ ion energy levels of CeCl3 compound |
| title_sort | crystal field and ce3 ion energy levels of cecl3 compound |
| topic | Crystal Field Parameters Density Functional Theory Wannier Functions Strongly Correlated Systems Effective Hamiltonian |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-339-2&slc_lang=en&sid=1 |
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