Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1−xAxO3 (A = Fe or Cr, x = 0.125 and 0.25)

Ahmed Memdouh Younsi; Abdelaziz Rabehi; Lakhdar Gacem; Mohamed Toufik Soltani

doi:10.1142/s0217984924500556

journal article Oct 17, 2023

Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1−xAxO3 (A = Fe or Cr, x = 0.125 and 0.25)

Ahmed Memdouh Younsi

Abdelaziz Rabehi

Lakhdar Gacem Mohamed Toufik Soltani

Modern Physics Letters B Vol. 38 No. 09 · World Scientific Pub Co Pte Lt

View at Publisher Save 10.1142/s0217984924500556

Abstract

Herein, a first-principles study on the structural, electronic, optical and magnetic properties of SrCo[Formula: see text]AxO3 ([Formula: see text] or Cr, [Formula: see text] and 0.25) was conducted. For all calculations, ultrasoft pseudo-potentials plane wave (USPPW) and the generalized gradient approximation (GGA) with the default exchange-correlation parameterization of Perdew–Burke–Ernzerhof (PBE) were employed and with Hubbard correction. The crystal structures of SrCo[Formula: see text]A[Formula: see text]O3 and SrCo[Formula: see text]A[Formula: see text]O3 ([Formula: see text] or Cr) are determined as a supercell of [Formula: see text] cell cubic perovskite structure (Pm-3m) with symmetry space group No. 221. No energy gap was observed at the Fermi level for both SrCo[Formula: see text]Cr[Formula: see text]O3 and SrCo[Formula: see text]Cr[Formula: see text]O3 compounds, indicating their metallic properties. The magnetic moment calculations showed that the doping of Fe into SrCoO3 resulted in a higher net magnetic moment and all materials studied here was ferromagnetic ground states. Dielectric functions indicate the metallic conductivity for all materials studied here. The different values of the real part for materials present that this material has a Drude-like dielectric function behavior.

Topics

No keywords indexed for this article. Browse by subject →

References

34

[1]

10.13005/ojc/320430

[2]

10.1016/j.ceramint.2017.05.186

[3]

10.1016/j.cjph.2019.10.018

[4]

Younsi A. M. J. Comp. Adv. Mater. (2021)

[5]

10.1111/ijac.13540

[6]

10.4236/njgc.2015.53008

[7]

Occurrence of the potent mutagens 2- nitrobenzanthrone and 3-nitrobenzanthrone in fine airborne particles

Aldenor G. Santos, Gisele O. da Rocha, Jailson B. de Andrade

Scientific Reports 10.1038/s41598-018-37186-2

[8]

10.1038/s41427-019-0187-x

[9]

10.1103/physrevapplied.7.024006

[10]

Hoffmann M. Phys. Rev. B (2015)

[11]

10.1039/c7ra06542f

[12]

Lee K. W. Phys. Rev. B (2009)

[13]

10.1504/ijmsi.2015.071116

[14]

10.1016/j.ssi.2017.05.016

[15]

10.1051/epjconf/201716201052

[16]

Occurrence of the potent mutagens 2- nitrobenzanthrone and 3-nitrobenzanthrone in fine airborne particles

Aldenor G. Santos, Gisele O. da Rocha, Jailson B. de Andrade

Scientific Reports 10.1038/s41598-018-37186-2

[17]

10.1557/mrs2006.177

[18]

Efficacious Form for Model Pseudopotentials

Leonard Kleinman, D. M. Bylander

Physical Review Letters 10.1103/physrevlett.48.1425

[19]

10.1016/j.theochem.2009.12.040

[20]

Misra P. K. (2011)

[21]

10.1021/acs.jctc.9b00553

[22]

10.1103/physrevb.43.6796

[23]

10.1016/j.matlet.2012.01.084

[24]

10.1039/c2dt11916a

[25]

Long Y. J. Phys., Condens. Matter (2011)

[26]

Cao L. P. Int. J. Mod. Phys. B (2015)

[27]

10.1063/1.4837598

[28]

10.32908/hthp.v48.729

[29]

10.1016/0038-1098(91)90726-c

[30]

10.1016/j.physb.2010.05.060

[31]

Saad H. E. M. J. Sci., Adv. Mater. Dev. (2017)

[32]

Abbate M. Phys. Rev. B (2002)

[33]

10.1016/b978-0-12-811002-7.00010-2

[34]

10.1063/1.1355519

Metrics

5

Citations

34

References

Details

Published: Oct 17, 2023
Vol/Issue: 38(09)

Authors

A

Ahmed Memdouh Younsi

University of Biskra, Laboratory of Physics of Photonics and Multifunctional Nanomaterials, BP 145, RP, 07000 Biskra, Algeria; Materials Science and Informatics Laboratory, University of Ziane Achour Djelfa, Post Office Box 3117, 17000 Djelfa, Algeria

A

Abdelaziz Rabehi

Materials Science and Informatics Laboratory, University of Ziane Achour Djelfa, Post Office Box 3117, 17000 Djelfa, Algeria

L

Lakhdar Gacem

Materials Science and Informatics Laboratory, University of Ziane Achour Djelfa, Post Office Box 3117, 17000 Djelfa, Algeria

M

Mohamed Toufik Soltani

University of Biskra, Laboratory of Physics of Photonics and Multifunctional Nanomaterials, BP 145, RP, 07000 Biskra, Algeria

Cite This Article

Ahmed Memdouh Younsi, Abdelaziz Rabehi, Lakhdar Gacem, et al. (2023). Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1−xAxO3 (A = Fe or Cr, x = 0.125 and 0.25). Modern Physics Letters B, 38(09). https://doi.org/10.1142/s0217984924500556

Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1−xAxO3 (A = Fe or Cr, x = 0.125 and 0.25)

You May Also Like