The effects of charge-doping and structural-parameter variations on magnetic behavior of BaFe 2 As 2 compound
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ORIGINAL ARTICLE
The effects of charge‑doping and structural‑parameter variations on magnetic behavior of BaFe2As2 compound Tahereh Niazkar1 · Gholamabbas Shams1 · Zahra Soltani1 Received: 14 June 2020 / Accepted: 2 August 2020 © Islamic Azad University 2020
Abstract In this paper, the effect of charge- doping and structural parameters on magnetic properties of BaFe2As2 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 B aFe2−xMnx 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 B a1−xTlxFe2As2 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
Introduction In the recent decade, the surprising discovery of high-temperature superconductivity in Iron-layered LaFeAsO1−xFx compound has attracted a lot of interests [1–3]. The significant behaviors of Iron-based superconductors are mainly because of the variety of their structural parameters. The existence of 6 electrons in 3d orbitals creates multiple-orbitals behavior and makes the system valuable for the variety of electron and hole doping. Electron and hole doping are the most applicable methods to suppress antiferromagnetism and induce superconductivity in Iron-based compounds [4–7]. The dopant atoms along with charge-doping play an important role in obtaining structural parameters. For example, the substitution of Ba sites with K in BaFe2As2 increases the distance between As and Fe-plane by doping hole to the system [4, 8]. Moreover, replacing Fe sites with Co, Ni and Cu, through electron doping, has a similar structural variation and creates superconductivity [9, 10]. Substituting Mn in Fe sites also donates holes and detunes the Fermi surface nesting. However, superconductivity has never improved by these hole donations [11–13] and it is still * Gholamabbas Shams [email protected] 1
Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
an unsolved puzzle. Therefore, we must notice the role of Mn as a magnetic impurity which causes structural variation. Recently, the competition between stripe-type and checkerboard-type antiferromagnetic order in B aFe2−xMnxAs2 compound has been reported by Tucker et al. [11]. Studying BaFe2−xMnxAs2 compound and finding its structural parameters is of great interest and can open new horizons in understanding the magnetic characterization of iron-based superconductors. Recently, Sefat et al. [14] have found a strange magnetic behavior in B a1−xTlxFe2As2 compound at around x = 0.05 in which the magnetic strength were increased against the extra charge of the syste
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