Electronic, optical and bonding properties of CaCO3 calcite
Electronic, optical and bonding properties of CaCO3 calcite
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DOI：
10.1016/j.ssc.2009.04.026
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发表时间：
2009-08-01
影响因子：
2.1
通讯作者：
Turner, Brett D.
中科院分区：
文献类型：
--
作者：
Hossain, Faruque M.;Murch, Graeme E.;Turner, Brett D.
使用密度泛函理论中的第一原理计算研究了 CaCO3（方解石）的电子、光学和键合特性。间接能隙估计为5.07 eV，布里渊区沿高对称方向的直接允许光学跃迁给出了接近6.0 eV的基本吸收边（光学带隙），这表明光学带隙高于间接带隙（Gamma -> M），与实验结果一致。结果还揭示了方解石结构的显着光学各向异性。马利肯布居分析显示了键合特性，揭示了方解石中同时存在离子键和共价键。 (C) 2009 Elsevier Ltd. 保留所有权利。
The electronic, optical and bonding properties of CaCO3 (calcite) are investigated using first-principles calculations within density-functional theory. The indirect energy gap is estimated to be 5.07 eV and the direct allowed optical transitions along high symmetry directions in the Brillouin zone give the fundamental absorption edge (optical band gap) of similar to 6.0 eV, which shows that the optical band gap is higher than the indirect band gap (Gamma -> M) and shows consistency with the experiment. The results also reveal a significant optical anisotropy of the calcite structure. Mulliken population analyses show the bonding properties, which reveal the presence of concurrent ionic and covalent bonding in calcite. (C) 2009 Elsevier Ltd. All rights reserved.