Tuning the Fermi surface of PrSb to enhance the interplay between superconductivity and magnetism by Sn substitution

Bashir, Azmat Iqbal; Gill, Muhmmad Siddique; Azam, Sikander; Irfan, Muhammad

doi:10.1016/j.vacuum.2023.112685

Vacuum

2024

DOI: 10.1016/j.vacuum.2023.112685

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Tuning the Fermi surface of PrSb to enhance the interplay between superconductivity and magnetism by Sn substitution

Azmat Iqbal Bashir,

Muhmmad Siddique Gill,

Sikander Azam

et al.

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2024

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Cited by 2 publications

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Pressure-induced collapsed tetragonal transition in optimally Na-doped $${\text{CaFe}}_{2} {\text{As}}_{2}$$

Pokhriyal,

Ghosh

2024

J Mater Sci

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A comprehensive first-principles study on electronic structure of optimally doped $${\hbox {Ca}_{0.33}\hbox {Na}_{0.67}\hbox {Fe}_2\hbox {As}_2}$$ Ca 0.33 Na 0.67 Fe 2 As 2 under hydrostatic pressures in the presence of magnetic configurations is presented. A magneto-structural transition from a tetragonal to a collapsed tetragonal phase at 3 GPa hydrostatic pressure is predicted in double-stripe antiferromagnetic configuration that corroborates experimental observations. As the system enters the non-superconducting collapsed phase, significant deviations occur in the local structural parameters compared to those at optimal $${\it{T}}_{c}$$ T c values. This transition coincides with a sharp decrease in As density of states (DOS), accompanied by Fe magnetic moment collapse and substantial Fe square plane charge density modification. The structural transition induces a comprehensive reconstruction of the electronic structure, marked by distorted $$\hbox {FeAs}_{4}$$ FeAs 4 tetrahedra, potentially leading to unfavourable nesting conditions, and complete suppression of magnetism, correlating with the observed disappearance of superconductivity. Increasing pressure leads to a rise in crystal field splitting, influencing the spin-state transition in $${\hbox {Ca}_{0.33}\hbox {Na}_{0.67}\hbox {Fe}_2\hbox {As}_2}$$ Ca 0.33 Na 0.67 Fe 2 As 2 , ultimately resulting in a shift from tetragonal to non-magnetic collapsed tetragonal phase as the $$\hbox {Fe}^{2+}$$ Fe 2 + spin state transitions to a low spin state. This demonstrates the intricate interplay between crystal field splitting, external pressure, and spin dynamics, highlighting the significant impact of magneto-volume effects on the structural phase of material under pressure.

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Pressure-induced collapsed tetragonal transition in optimally Na-doped $${\text{CaFe}}_{2} {\text{As}}_{2}$$

Pokhriyal,

Ghosh

2024

J Mater Sci

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A first-principles theoretical study of structural, electronic, and magnetic properties of lead-doped alloys of praseodymium bismuth compounds PrPbxBi1-x

Siddique,

Ur-Rehman,

Khan

et al. 2024

DJNB

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The magnetic, electronic, and structural properties of the cubic phase of lead-doped alloys of praseodymium bismuth compounds with the generic formula PrPbxBi1-x (x = 0, 0.25, 0.50, 0.75, and 1.0) have been reported in this paper by employing the formalism of density functional theory (DFT). For the analysis of physical properties, we have executed the full-potential linearized augmented plane wave plus local orbit (FPLAPW+lo) technique, while the exchange-correlation potentials in the Kohn-Sham equation (KSE) are implemented within the generalized gradient approximation (GGA) extended by the Perdew-Burke-Ernzerhof (PBE) correction. The structural parameters, lattice constants, volume, bulk modulus, pressure derivatives, and energy have been computed with the Wein2k code by fitting total energy through Murnaghan's equation of state. The structural stability of the compounds has been reported from the spin-polarized calculations. The electronic energy bands and total and partial densities of states of the compounds have been calculated in both majority and minority spins, depicting them as metallic. The similar spectrum intensities of the Pr(5d+4f) and (Pb +Bi)2p states account for the majority of the contribution to the density of states near the Fermi energy level. The spin magnetic moments computed for the supercell of the doped compounds have indicated that they are magnetic materials. From the comparison of spin magnetic moments in the PrBi compound, we noticed an improvement in the magnetic moments after doping lead into the PrBi compound.

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Tuning the Fermi surface of PrSb to enhance the interplay between superconductivity and magnetism by Sn substitution

Cited by 2 publications

References 29 publications

Pressure-induced collapsed tetragonal transition in optimally Na-doped $${\text{CaFe}}_{2} {\text{As}}_{2}$$

Pressure-induced collapsed tetragonal transition in optimally Na-doped $${\text{CaFe}}_{2} {\text{As}}_{2}$$

A first-principles theoretical study of structural, electronic, and magnetic properties of lead-doped alloys of praseodymium bismuth compounds PrPbxBi1-x

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