Structural,electronic, optical and bonding properties of strontianite,SrCO3: First-principles calculations |
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| Institution: | 1. State Key Laboratory of Oil/Gas Reservoir Geology and Exploitation, Chengdu University of Technology, Chengdu, Sichuan 610059, China;2. Department of Applied Physics, Chengdu University of Technology, Chengdu, Sichuan 610059, China;3. Science and Technology for Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang, Sichuan 621907, China;1. Electronic Convergence Materials & Device Research Center, Korea Electronics Technology Institute, Gyeonggi-do 13509, Republic of Korea;2. Department of Materials Science and Engineering, Korea University, Seoul 02841, Republic of Korea;3. School of Materials Science and Engineering, Ulsan National Institute of Science and Technology, Ulsan 44919, Republic of Korea;4. Department of Physics and EHSRC, University of Ulsan, Ulsan 44610, Republic of Korea |
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| Abstract: | The first-principles calculations are performed within the density functional theory to investigate the crystal structure, energy band structure, density of states, optical properties, and bonding properties of strontianite. The optimized structure parameters and bonding results with the generalized gradient approximation (GGA) functional and the localized density approximation (LDA) functional are in good agreement with the earlier experimental data. The band structure, density of states and chemical bonding of strontianite have been calculated and analyzed. The indirect band gap of strontianite is estimated to be ~4.45 eV (GGA) or ~4.24 eV (LDA). The absorption, reflectivity, refractive index and extinction coefficient have been calculated using the imaginary part of the dielectric function. The calculated results of the optical properties show that strontianite has an optical anisotropy along 100] (or 010]) and 010] polarization directions of incoming light. Furthermore, the calculated results of the density of states and Mulliken population indicate that the interactions among atoms are both ionic and covalent bonding in strontianite. |
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| Keywords: | Inorganic compounds Crystal structure Electronic structure Optical properties |
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