Electronic, optical and bonding properties of CaCO3 calcite

被引：60

作者：

Hossain, Faruque M. ^{[1
]}

Murch, Graeme E. ^{[1
]}

Belova, Irina V. ^{[1
]}

Turner, Brett D. ^{[2
]}

机构：

[1] Univ Newcastle, Univ Ctr Mass & Thermal Transport Engn Mat, Sch Engn, Callaghan, NSW 2308, Australia

[2] Univ Newcastle, Prior Res Ctr Geotech & Mat Modelling, Sch Engn, Callaghan, NSW 2308, Australia

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 29-30期

关键词：

Inorganic compound; Density functional theory; Optical constants; TOTAL-ENERGY CALCULATIONS; POPULATION ANALYSIS;

D O I：

10.1016/j.ssc.2009.04.026

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：1201 / 1203

页数：3

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