Pressure induced Lifshitz transition in ThFeAsN

Sen, Smritijit; Guo, Guang‐Yu

doi:10.1103/physrevmaterials.4.104802

Cited by 16 publications

(14 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As a result, the corresponding or- bital resolved LDA DOS is displayed in Fig. 2, showing good agreement with extant calculations [23]. Consistent with earlier band structure calculations for tetragonal Fe superconductors, the lineshape of the bare DOS is strongly orbital dependent, showing semiconducting (3z 2 − r 2 ), semimetallic (xy), and metallic electronic states with xz, yz, x 2 − y 2 orbital character near the Fermi level, E F = ω = 0.0.…”

Section: Resultssupporting

confidence: 74%

“…Here we use values between 2.5 to 3.5 eV for the Fe-3d shell, recently considered for the parent LiFeAs and FeSe superconductors [18,27], to explore the electronic structure evolution with increasing the onsite Coulomb interaction U and fixed J H = 0.7 eV. Upon consideration of MO dynamical correlations, the sharp and well defined features of the bare electronic structure [23] are smeared within the energy window of ±3 eV, clearly visible in Fig. 2.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Craco

Leoni

2021

Phys. Rev. B

View full text Add to dashboard Cite

Based on local-density approximation plus dynamical mean-field theory (LDA + DMFT) calculations, we perform a comprehensive analysis of electronic structure reconstruction of the ThFeAsN superconductor, showing how the normal and s wave superconducting spectra are reshaped by many-particle electron-electron interactions. Here, the ThFeAsN parent compound is described as an orbital-selective marginal Fermi liquid metal, with coexisting Fermi liquid quasiparticles and pseudogapped electronic states. Upon electron doping, an additional Kondo insulating state is predicted to exist in this system. Furthermore, we show how dynamical correlations strongly renormalize the bare Bogoliubov quasiparticles in the s wave superconducting state into totally correlated lineshapes. These findings contribute to the microscopic understanding of the role played by dynamical multiorbital electronic correlations in the low energy spectrum relevant to unconventional Fe-based superconductors.

show abstract

Section: Resultssupporting

confidence: 74%

Section: Resultsmentioning

confidence: 99%

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Craco

Leoni

2021

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Therefore, the combination of L1-and L2-type transitions might be responsible for the emergence of superconductivity in the B37 phase of TlInTe 2 as observed in our transport measurements at 5.7 GPa. Analogous to TlInTe 2 , pressure-induced Fermi surface topology change (Lifshitz transition) is reported for quasi-2D ZrSiTe, 28 ThFeAsN, 27 SnSe, 29,30 and bulk H 3 S. 31 To discern the frequency reversal of the A g phonon mode around 12 GPa, we carried out a detailed line shape analysis of phonon modes. Surprisingly, an obvious asymmetry begins to emerge at P = 8.8 GPa and above to the left (low frequency region) of the A g mode.…”

Section: ■ Results and Discussionmentioning

confidence: 97%

“…Strikingly, the monolayer of TlSe (S.G: I 4/ mcm ) is predicted to be a topological insulator under uniaxial compression while InTe shows a band inversion under hydrostatic pressure . The electronic structure and Fermi surface topology changes under high pressure can provide insights into band inversion and/or electronic topological transitions (including Lifshitz transition). − Preliminary high-pressure Raman studies on TlInTe 2 up to ∼17 GPa suggest phase transition at 7 GPa and signatures of another phase transition at higher pressure . The existence of a high-pressure phase at 7 GPa is still unexplored due to the lack of high-pressure X-ray diffraction (XRD) studies.…”

Section: Introductionmentioning

confidence: 99%

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

et al. 2021

View full text Add to dashboard Cite

Analogous to 2D layered transition-metal dichalcogenides, the TlSe family of quasi-one dimensional chain materials with the Zintl-type structure exhibits novel phenomena under high pressure. In the present work, we have systematically investigated the high-pressure behavior of TlInTe 2 using Raman spectroscopy, synchrotron X-ray diffraction (XRD), and transport measurements, in combination with first principles crystal structure prediction (CSP) based on evolutionary approach. We found that TlInTe 2 undergoes a pressure-induced semiconductor-to-semimetal transition at 4 GPa, followed by a superconducting transition at 5.7 GPa (with T c = 3.8 K). An unusual giant phonon mode (A g ) softening appears at ∼10−12 GPa as a result of the interaction of optical phonons with the conduction electrons. The high-pressure XRD and Raman spectroscopy studies reveal that there is no structural phase transitions observed up to the maximum pressure achieved (33.5 GPa), which is in agreement with our CSP calculations. In addition, our calculations predict two high-pressure phases above 35 GPa following the phase transition sequence as I4/mcm (B37) → Pbcm → Pm3̅ m (B2). Electronic structure calculations suggest Lifshitz (L1 & L2-type) transitions near the superconducting transition pressure. Our findings on TlInTe 2 open up a new avenue to study unexplored high-pressure novel phenomena in TlSe family induced by Lifshitz transition (electronic driven), giant phonon softening, and electron−phonon coupling.

show abstract

“…So, FeSCs have become proto-type systems where probability of Lifshitz transition and its connection with superconductivity need to be studied. High pressure is one of the most versatile parameter which can tune T c as well as electronic properties of the system [22,23], though the study of pressure induced LT is rare. In this work we bring out the situation of pressure induced LT and its implication on superconductivity for two FeSC compounds LiFeAs and NaFeAs.…”

Section: Introductionmentioning

confidence: 99%

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A=Li/Na) Fe-based superconducting compounds: A first principles study

Ghosh¹,

Ghosh²

2021

Preprint

View full text Add to dashboard Cite

The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal structures at very high pressure by Zhang et al.[1]. The orbital selective pressure induced modifications in the partial density of states and electronic band structures reveal mixed multi-band multi-orbital nature of these compounds, with energetically degenerate dxz/dyz orbitals at ambient pressure. Due to larger hydrostatic pressures some of the electron/hole bands crosses the Fermi level, leading to significant topological modifications in Fermi surfaces known as Lifshitz transition. Interrelation between Lifshitz transition and superconductivity-an important subject matter of current research are described. Based on such interconnection the current study predicts the superconducting-Tc in 111 compounds can not be raised at such high pressures. Wannier functions based electronic structure investigation reveal a relatively larger hybridization between the Fe-3d and As-4p orbitals at higher pressures, as an effect of which the orbital degeneracy of dxz and dyz orbitals are lifted. Different hybridization contributions in the crystal-field splitting are separated using the Wannier functions based formalism, by incorporating different bands with a particular orbital character in the Wannier function construction. Pressure dependence of the intra/inter orbital hopping amplitudes between Fe-d orbitals has been discussed using low energy tight binding model.

show abstract

Pressure induced Lifshitz transition in ThFeAsN

Cited by 16 publications

References 65 publications

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A=Li/Na) Fe-based superconducting compounds: A first principles study

Contact Info

Product

Resources

About

Pressure induced Lifshitz transition in ThFeAsN

Cited by 16 publications

References 65 publications

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor

Structural, Vibrational, and Electronic Properties of 1D-TlInTe2 under High Pressure: A Combined Experimental and Theoretical Study

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A=Li/Na) Fe-based superconducting compounds: A first principles study

Contact Info

Product

Resources

About

Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study