10.1007/s40089-020-00308-8

The effects of charge-doping and structural-parameter variations on magnetic behavior of BaFe2As2 compound

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  • Tahereh Niazkar1,
  • Gholamabbas Shams*1,
  • Zahra Soltani1,
  1. Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, IR

Published in Issue 2020-08-10

How to Cite

Niazkar, T., Shams, G., & Soltani, Z. (2020). The effects of charge-doping and structural-parameter variations on magnetic behavior of BaFe2As2 compound. International Nano Letters, 10(3 (September 2020). https://doi.org/10.1007/s40089-020-00308-8
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Abstract

Abstract In this paper, the effect of charge- doping and structural parameters on magnetic properties of BaFe 2 As 2 compound were investigated by density functional theory (DFT). As can be seen, substituting Fe sites with Mn increases the competition between the stripe and checkerboard magnetic type in the system and hence, the lack of superconductivity in BaFe 2− x Mn x compound has been observed. Furthermore, the results show strong magneto-elastic effect because of the variations of structural parameters through doping to the system which finally lead to the unusual magnetic behavior in Ba 1− x Tl x Fe 2 As 2 around x  = 0.05. The calculations also confirm that comparing to charge-doping, structural parameters have a major role in these materials.

Keywords

  • BaFe2As2 compound,
  • Density functional theory,
  • Magnetic behavior

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