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The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study

Received: 8 May 2016     Accepted: 20 May 2016     Published: 12 September 2016
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Abstract

The structural, elastic, electronic and optical properties of cubic SrVO3 perovskite have been investigated using the first principles pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the previous experimental and theoretical results. Using the energy-strain method, we obtained three independent elastic constants (C 11, C 12 and C 44) and various elasticity parameters such as bulk modulus, Shear modulus, Young’s modulus, B/G, Poisson’s ratio and anisotropy factor. Our calculated results of elastic constants satisfy the structural stability criterion and the ductile/brittle of SrVO 3 is predicted by Pugh’s criterion. The electronic band structure reveals metallic conductivity. Finally, the optical properties (reflectivity, dielectric function, refractive index, absorption spectrum, conductivity and energy loss spectrum) have been calculated and discussed.

Published in International Journal of Materials Science and Applications (Volume 5, Issue 5)
DOI 10.11648/j.ijmsa.20160505.14
Page(s) 202-206
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

First Principle Calculations, Perovskite, Elastic Properties, Electronic Properties, Optical Properties

References
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  • APA Style

    Md. Lokman Ali, Md. Zahidur Rahaman. (2016). The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study. International Journal of Materials Science and Applications, 5(5), 202-206. https://doi.org/10.11648/j.ijmsa.20160505.14

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    ACS Style

    Md. Lokman Ali; Md. Zahidur Rahaman. The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study. Int. J. Mater. Sci. Appl. 2016, 5(5), 202-206. doi: 10.11648/j.ijmsa.20160505.14

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    AMA Style

    Md. Lokman Ali, Md. Zahidur Rahaman. The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study. Int J Mater Sci Appl. 2016;5(5):202-206. doi: 10.11648/j.ijmsa.20160505.14

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  • @article{10.11648/j.ijmsa.20160505.14,
      author = {Md. Lokman Ali and Md. Zahidur Rahaman},
      title = {The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study},
      journal = {International Journal of Materials Science and Applications},
      volume = {5},
      number = {5},
      pages = {202-206},
      doi = {10.11648/j.ijmsa.20160505.14},
      url = {https://doi.org/10.11648/j.ijmsa.20160505.14},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20160505.14},
      abstract = {The structural, elastic, electronic and optical properties of cubic SrVO3 perovskite have been investigated using the first principles pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the previous experimental and theoretical results. Using the energy-strain method, we obtained three independent elastic constants (C 11, C 12 and C 44) and various elasticity parameters such as bulk modulus, Shear modulus, Young’s modulus, B/G, Poisson’s ratio and anisotropy factor. Our calculated results of elastic constants satisfy the structural stability criterion and the ductile/brittle of SrVO 3 is predicted by Pugh’s criterion. The electronic band structure reveals metallic conductivity. Finally, the optical properties (reflectivity, dielectric function, refractive index, absorption spectrum, conductivity and energy loss spectrum) have been calculated and discussed.},
     year = {2016}
    }
    

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    T1  - The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO3 Compound: An Ab Initio Study
    AU  - Md. Lokman Ali
    AU  - Md. Zahidur Rahaman
    Y1  - 2016/09/12
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    N1  - https://doi.org/10.11648/j.ijmsa.20160505.14
    DO  - 10.11648/j.ijmsa.20160505.14
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
    SP  - 202
    EP  - 206
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20160505.14
    AB  - The structural, elastic, electronic and optical properties of cubic SrVO3 perovskite have been investigated using the first principles pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the previous experimental and theoretical results. Using the energy-strain method, we obtained three independent elastic constants (C 11, C 12 and C 44) and various elasticity parameters such as bulk modulus, Shear modulus, Young’s modulus, B/G, Poisson’s ratio and anisotropy factor. Our calculated results of elastic constants satisfy the structural stability criterion and the ductile/brittle of SrVO 3 is predicted by Pugh’s criterion. The electronic band structure reveals metallic conductivity. Finally, the optical properties (reflectivity, dielectric function, refractive index, absorption spectrum, conductivity and energy loss spectrum) have been calculated and discussed.
    VL  - 5
    IS  - 5
    ER  - 

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Author Information
  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

  • Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh

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