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Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21 am Orthorhombic SrBi2Ta2O9

  • Condensed Matter
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Abstract

The structural parameters, density of states, electronic band structure, charge density, and optical properties of orthorhombic SrBi2Ta2O9 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principle density functional theory (DFT). The calculated structural parameters were in agreement with the previous theoretical and experimental data. The band structure showed an indirect (S to Γ) band gap with 2.071 eV. The chemical bonding along with population analysis has been studied. The complex dielectric function, refractive index, and extinction coefficient were calculated to understand the optical properties of this compound, which showed an optical anisotropy in the components of polarization directions (100), (010), and (001).

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Author information

Authors and Affiliations

  1. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China

    Yang Tian

  2. Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, 610075, People’s Republic of China

    Wei Zeng

  3. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Qi-Jun Liu

  4. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

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  1. Yang Tian
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  2. Wei Zeng
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  4. Zheng-Tang Liu
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Correspondence to Wei Zeng.

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Tian, Y., Zeng, W., Liu, QJ. et al. Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21 am Orthorhombic SrBi2Ta2O9 . Braz J Phys 48, 25–30 (2018). https://doi.org/10.1007/s13538-017-0544-6

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  • DOI: https://doi.org/10.1007/s13538-017-0544-6

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