Electronic Properties and Lattice Dynamics Studies of the Nickel-Based Superconductor ThNiAsN

Yang, Yang; Feng, Shiquan; Lu, Hong‐Yan; Gu, Liuting; Chen, Zhenping

doi:10.1007/s10948-018-4585-z

Cited by 5 publications

(7 citation statements)

References 38 publications

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“…15b, we depict the phonon density of states (red) as well as Eliashberg spectral functions (blue) for ThNiAsN, ThFeAsN and ThCoAsN systems respectively. Our calculated phonon dispersion for ThNiAsN system is in well agreement with the previous theoretical calculation [35]. Our calculated electron phonon coupling constant λ for ThNiAsN system is 0.45, which give rise to a T c of 1.7 K. However, previous calculation [35] using ultrasoft pseudopotential produce a T c of 3.4 K which is much closer to the experimental T c of 4.3 K. Our estimated value of electron phonon coupling constant λ for ThFeAsN system is 0.31, which is much lower than that of the ThNiAsN system (0.45).…”

Section: E Phonon Dispersion and Electron Phonon Couplingsupporting

confidence: 90%

“…Moreover, recent discovery of room temperature superconductivity in a number of various compounds including solidified H 2 S (under hydrostatic pressure) and its close proximity to electron phonon couplings, challenge the general consensus of high temperature superconductivity [32,33]. It is also established that superconductivity in structurally similar compound ThNiAsN is phonon mediated and superconducting transition temperature estimated from density functional perturbation theory within Eliashberg formalism is around 3.5K which is consistent with the experimentally measured T c of 4.3K [34,35]. Therefore, it is important to study the role of electron-phonon coupling in superconductivity of ThFeAsN compound.…”

Section: Introductionsupporting

confidence: 63%

“…Electronic structure calculations disclose that ThFeAsN is a semi-metal and posses a partially nested electron and hole like Fermi pockets [39]. On the other hand, ThNiAsN posses a quite different electronic structure from that of the ThFeAsN with no magnetic ordering as evident from latest theoretical studies [35]. We also consider a structurally similar compound ThCoAsN and predicts its mechanical properties, electronic structures and lattice dynamical properties.…”

Section: Introductionmentioning

confidence: 90%

“…Now we discuss the lattice dynamical properties of ThXAsN (X=Fe,Co,Ni). Lattice dynamics of ThNiAsN have already been studied theoretically using DFPT [35]. In this work, we also present the phonon dispersion of ThNiAsN, calculated using PAW potential within DFPT whereas, previous calculation [35] has been done using ultra-soft pseudopotential (USSP).…”

Section: E Phonon Dispersion and Electron Phonon Couplingmentioning

confidence: 99%

“…Lattice dynamics of ThNiAsN have already been studied theoretically using DFPT [35]. In this work, we also present the phonon dispersion of ThNiAsN, calculated using PAW potential within DFPT whereas, previous calculation [35] has been done using ultra-soft pseudopotential (USSP). However, lattice dynamics study of ThFeAsN and ThCoAsN is not available in the current literature.…”

Section: E Phonon Dispersion and Electron Phonon Couplingmentioning

confidence: 99%

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Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study

Sen,

Guo

2020

Preprint

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In this work, we present a comparative study of mechanical properties, electronic structure, magnetism and lattice dynamics of three different systems namely ThFeAsN, ThCoAsN and ThNiAsN which posses same crystal structure. Experimentally it is well established that ThFeAsN and Th-NiAsN show superconducting properties. However, ThCoAsN compound is not experimentally synthesized. We evaluate the elastic constants of all these systems and it turns out that, these systems are mechanically stable. We found substantial differences in the electronic structures of these three compounds in terms of density of states, band structures and Fermi surfaces. We also present the band structure of ThFeAsN in the anti-ferromagnetic ground state which appears to be the theoretical ground state of the system. Role of spin-orbit coupling in the electronic structures of these three systems is also discussed. For ThFeAsN system, spin-orbit coupling primarily influence the hole pockets around Γ point, where the largest superconducting gaps are usually found. Low energy electronic structures of the other two systems are hardly affected by spin-orbit coupling. Our phonon calculation reveals that all the systems including the ThCoAsN system are dynamically stable. Phonon dispersion relations indicate that optical modes of all the three systems are almost the same but there are significant variations in the lower frequency manifold consisting of mixed modes. We also evaluate the electron-phonon coupling constants as well as superconducting transition temperatures for all three systems within Eliashberg formalism. Our electron-phonon calculation predicts a Tc of 5.4 K for the ThCoAsN system. But the evaluated electron-phonon coupling constant for ThFeAsN, give rise to a Tc < 1 K as compared to the experimental Tc of 30 K. However, the value of Tc is increased considerably (∼15 K) when we take into account the amplifying effects of anti-ferromagnetic spin density wave order and out of plane soft phonon modes.

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Section: E Phonon Dispersion and Electron Phonon Couplingsupporting

confidence: 90%