Electronic structure, lattice dynamics, and magnetic properties of 
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 super

Sen, Smritijit; Guo, Guang‐Yu

doi:10.1103/physrevb.102.224505

Cited by 9 publications

(8 citation statements)

References 69 publications

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“…The results we obtain for ξ k,n (Figs. 2 and 3) are in excellent agreement with previous works [10][11][12]. Despite the structural differences that we discussed above, we employ both, the relaxed and experimental structure in the following when looking at different superconducting channels.…”

Section: Electronic Structure Calculationssupporting

confidence: 82%

“…When considering the McMillan equation for electron-phonon mediated Cooper pairing, the T c vanishes in agreement with Ref. [12]. Since additional Eliashberg calculations for EPI only do not lead to a finite solution either, it is apparent that the FS-based description employed here is not sufficient to explain superconductivity in this compound.…”

Section: Introductionsupporting

confidence: 83%

“…Before we discuss the ionic degrees of freedom, we note that there is a non-negligible deviation of the obtained lattice parameters when comparing to experimental findings of a exp = 4.0367 Å, c exp = 8.5262 Å [1]. This observation in ThFeAsN was already made by other authors [10,12]. We therefore perform another electronic structure calculation by fixing a = a exp and c = c exp , the results for the band structure and FS are shown in Fig.…”

Section: Electronic Structure Calculationssupporting

confidence: 71%

“…Density Functional Theory (DFT) studies revealed that the electronic structure of ThFeAsN can be considered as quasi-2D, while the Fermi surface (FS) is prototypical for the Fe-based compounds [10][11][12]. It consists of hole-like bands close to the folded Brillouin zone (BZ) center, and electron-like pockets at the corners.…”

Section: Introductionmentioning

confidence: 99%

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Exploring multichannel superconductivity in ThFeAsN

Schrodi,

Kabeer,

Aperis

et al. 2021

Preprint

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We investigate theoretically the superconducting state of the undoped Fe-based superconductor ThFeAsN. Using input from ab initio calculations, we solve the Fermi-surface based, multichannel Eliashberg equations for Cooper-pair formation mediated by spin and charge fluctuations, and by the electron-phonon interaction (EPI). Our results reveal that spin fluctuations alone, when coupling only hole-like with electron-like energy bands, can account for a critical temperature Tc up to ∼ 7.5 K with an s±-wave superconducting gap symmetry, which is a comparatively low Tc with respect to the experimental value T exp c = 30 K. Other combinations of interaction kernels (spin, charge, electronphonon) lead to a suppression of Tc due to phase frustration of the superconducting gap. We qualitatively argue that the missing ingredient to explain the gap magnitude and Tc in this material is the first-order correction to the EPI vertex. In the noninteracting state this correction adopts a form supporting the s± gap symmetry, in contrast to EPI within Migdal's approximation, i.e., EPI without vertex correction, and therefore it enhances tendencies arising from spin fluctuations.

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Section: Electronic Structure Calculationssupporting

confidence: 82%

Section: Introductionsupporting

confidence: 83%

Section: Electronic Structure Calculationssupporting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Exploring multichannel superconductivity in ThFeAsN

Schrodi,

Kabeer,

Aperis

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…Although there have been a handful of reports about the influence of hydrogen bonding on the PL properties of LD-MHPs upon external stimulation, more efforts should be devoted to elucidating the underlying mechanism. In addition, the elastic properties of materials are of vital importance since they not only determine the long-term reliability and endurance in service but also regulate the manufacturing and processing [ 33 , 34 ]. However, very little attention has been paid to the understanding of the elastic properties of LD-MHPs [ 35 , 36 ].…”

Section: Introductionmentioning

confidence: 99%

Temperature-Responsive Photoluminescence and Elastic Properties of 1D Lead Halide Perovskites R- and S-(Methylbenzylamine)PbBr3

Feng

Fan

et al. 2022

Molecules

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Low-dimensional metal halide perovskites (MHPs) have received much attention due to their striking semiconducting properties tunable at a molecular level, which hold great potential in the development of next-generation optoelectronic devices. However, the insufficient understanding of their stimulus-responsiveness and elastic properties hinders future practical applications. Here, the thermally responsive emissions and elastic properties of one-dimensional lead halide perovskites R- and S-MBAPbBr3 (MBA+ = methylbenzylamine) were systematically investigated via temperature-dependent photoluminescence (PL) experiments and first-principles calculations. The PL peak positions of both perovskites were redshifted by about 20 nm, and the corresponding full width at half maximum was reduced by about 40 nm, from ambient temperature to about 150 K. This kind of temperature-responsive self-trapped exciton emission could be attributed to the synergistic effect of electron–phonon coupling and thermal expansion due to the alteration of hydrogen bonding. Moreover, the elastic properties of S-MBAPbBr3 were calculated using density functional theory, revealing that its Young’s and shear moduli are in the range of 6.5–33.2 and 2.8–19.5 GPa, respectively, even smaller than those of two-dimensional MHPs. Our work demonstrates that the temperature-responsive emissions and low elastic moduli of these 1D MHPs could find use in flexible devices.

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