کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1594818 | 1515658 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic, optical and bonding properties of MgCO3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The electronic, optical and bonding properties of MgCO3 (magnesite, rhombohedral calcite-type structure) are calculated using a first-principles density-functional theory (DFT) method considering the exchange-correlation function within the local density approximation (LDA) and the generalized gradient approximation (GGA). The indirect band gap of magnesite is estimated to be 5.0 eV, which is underestimated by â¼1.0 eV. The fundamental absorption edge, which indicates the exact optical transitions from occupied valence bands to the unoccupied conduction band, is estimated by calculating the photon energy dependent imaginary part of the dielectric function using scissors approximations (rigid shift of unoccupied bands). The optical properties show consistent results with the experimental calcite-type structure and also show a considerable optical anisotropy of the magnesite structure. The density of states and Mulliken population analyses reveal the bonding nature between the atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 150, Issues 17â18, May 2010, Pages 848-851
Journal: Solid State Communications - Volume 150, Issues 17â18, May 2010, Pages 848-851
نویسندگان
Faruque M. Hossain, B.Z. Dlugogorski, E.M. Kennedy, I.V. Belova, Graeme E. Murch,