The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO<sub>3</sub> Compound: An Ab Initio Study

Md. Lokman Ali; Md. Zahidur Rahaman

doi:doi:10.11648/j.ijmsa.20160505.14

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

Md. Lokman Ali, Md. Zahidur Rahaman

Published in International Journal of Materials Science and Applications (Volume 5, Issue 5)

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

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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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TY  - JOUR
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
PY  - 2016
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

Md. Lokman Ali

Department of Physics, Pabna University of Science and Technology, Pabna, Bangladesh
Md. Zahidur Rahaman

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

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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

Copy | Download

@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}
}

Copy | Download

TY  - JOUR
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
PY  - 2016
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  -

Copy | Download