Theoretical investigation of superconductivity inSrPd2Ge2,SrPd2As2, and

Ertuğrul Karaca

¹

,

H. M. Tütüncü

²

,

H.Y. Uzunok

³

et al.

Abstract

Ab initio pseudopotential calculations have been performed to investigate the structural, electronic, and vibrational properties of SrPd 2 Ge 2 , SrPd 2 As 2 , and CaPd 2 As 2 crystallizing in the ThCr 2 Si 2-type body-centered tetragonal structure. Our electronic results show that the density of states at the Fermi level is mainly dominated by the strong hybridization of Pd d states and Ge (or As) p states. The linear response method and the Migdal-Eliashberg approach have been used to calculate the Eliashberg spectral function for all these compounds. By integrating the Eliashberg spectral function, the average electron-phonon coupling parameter (λ) is found to be 0.74 for SrPd 2 Ge 2 , 0.66 for SrPd 2 As 2 , and 0.72 for CaPd 2 As 2. Using the calculated values of λ and the logarithmically averaged phonon frequency ω ln the superconducting critical temperature (T c) values for SrPd 2 Ge 2 , SrPd 2 As 2 , and CaPd 2 As 2 are found to be 3.20, 2.05, and 2.48 K, respectively, which are in acceptable agreement with the corresponding experimental values. The relative differences in the T c values between the Ge and As compounds have been explained in terms of some key physical parameters.

Effect of Pressure on the Superconducting Transition Temperature and Physical Properties of CaPd2P2: A DFT Investigation

“…The valance band near E F (−2.0 to 0 eV) is highly dominated by the hybridization between the Pd-4d and P-3p states. This analysis reveals that these electrons are largely responsible for the emergence of superconductivity in CaPd 2 P 2 , which is also observed in previous investigations. , It is generally known that the copper pairs are formed by electrons with energies near the E F , in accordance with the Bardeen–Cooper–Schrieffer (BCS) theory Figure reveals that the contributions of Pd-4d and P-3p states in the valence band and Pd-4p and P-3p states at the conduction band are dominant, which also supports the previous investigation. , …”

Volovik effect and Fermi-liquid behavior in thes-wave superconductorCaPd2As2: As75Ding1, Wiecki2, Anand3 et al. 2016Phys. Rev. B161160View full textAdd to dashboardCite

“…40, 41 We found two hole pockets around the Γ point and no electron pocket at the X point along the [1,1,0] direction [see Fig. 2(c)], making no interband correlations possible.…”

Thermodynamic and dynamic stability in a new potential Cs2AgAsCl6 perovskite: insight from DFT study

“…In addition, arsenic-based chemicals are applied to increase the superconducting capabilities due to their fluctuations in valence and mixed valency. 23 In this work, we have employed GGA and HSE-06 functional methods to get an appropriate band gap for photocatalytic, photovoltaic, and optoelectronic applications. The HSE-06 functional approach is more sophisticated and cost-effective with high-accuracy computation that yields a band gap consistent with the experimental result.…”