DFT calculations of crystal-field parameters for the lanthanide ions in the LaCl3 crystal

Journal of Physics Condensed Matter

Volumn 23, Issue 20, 2011, Pages

  Ning, Lixin ^a   Zhang, Lingyu ^a   Hu, Liusen ^b   Yang, Fang ^a   Duan, Changkui ^c   Zhang, Yongfan ^d  

^a ANHUI NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c CHONGQING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^d FUZHOU UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

4F-ELECTRONS; CALCULATED VALUES; CF-EFFECTS; COMPUTATIONAL APPROACH; CRYSTAL FIELD PARAMETER; DENSITY FUNCTIONALS; DFT CALCULATION; EFFECTIVE HAMILTONIAN; EXPERIMENTAL DATA; LANTHANIDE ION; LANTHANIDES; LIGAND POLARIZATIONS; ORBITAL-FREE EMBEDDING; PAULI REPULSION;

DENSITY FUNCTIONAL THEORY; EUROPIUM; LEAD; LIGANDS;

HAMILTONIANS;

EID: 79955921883     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/20/205502     Document Type: Article

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