کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1816088 1525263 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Comparative first-principles study of the Ni2+ absorption spectra and covalence effects in isostructural crystals NiCl2, NiBr2 and NiI2
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Comparative first-principles study of the Ni2+ absorption spectra and covalence effects in isostructural crystals NiCl2, NiBr2 and NiI2
چکیده انگلیسی

Systematic ab initio calculations of the ground-state absorption spectra and covalence effects in three isostructural anisotropic crystals with layered structure (NiCl2, NiBr2 and NiI2) are presented. The recently developed first-principles approach to the analysis of the absorption spectra based on the discrete variational multi-electron method (K. Ogasawara et al., Phys. Rev. B 64 (2001) 115413) was used in the calculations. The method is based on the numerical solution of the Dirac equation; no phenomenological parameters are used in the calculations. As a result, energies of the Ni2+-ion multiplets and absorption spectra of all above-mentioned crystals were calculated, assigned and compared with experimental spectra. By performing analysis of the molecular orbital population, it was shown that the degree of covalence of the chemical bond between Ni2+ ion and ligands is in the following order: NiI2>NiBr2>NiCl2.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 387, Issues 1–2, 1 January 2007, Pages 69–76
نویسندگان
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