کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562387 999586 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of the electronic, optical and bonding properties in dolomite
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles study of the electronic, optical and bonding properties in dolomite
چکیده انگلیسی

The structural, electronic, optical properties and chemical bonding of dolomite CaMg(CO3)2 (rhombohedral calcite-type structure) are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the local density approximation (LDA) and the generalized gradient approximation (GGA) as the exchange–correlation energy functional. The structural properties are consistent with the early experimental and theoretical results. The indirect electronic band gap is estimated to be ∼5.0 eV, which is less than the optical band gap measured from the fundamental absorption edge of ∼6.0 eV. The optical band gap is also consistent with the experimental band gap of similar calcite-type structure. A noticeable difference for the LDA and GGA derived transition peaks and a significant optical anisotropy are observed in the optical spectra. The analysis of electronic density of states, Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the dolomite structure and the results are consistent with previous theoretical calculations.

Research highlights
► We have performed detailed structural, bulk electronic and optical properties of dolomite.
► Mulliken charge and bond population analyses show the coexistence of covalent and ionic bonding.
► A significant optical anisotropy is observed in the optical spectra.
► The theoretical results are consistent with the early experimental and theoretical results.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 50, Issue 3, January 2011, Pages 1037–1042
نویسندگان
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