Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

Subedi, Alaska; Zhang, Lijun; Singh, David J.; Du, Mao‐Hua

doi:10.1103/physrevb.78.134514

Cited by 711 publications

(374 citation statements)

References 48 publications

(56 reference statements)

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“…The fact that FM ordering does not immediately kill superconductivity is likely due to the unique electronic structure of PdTe. Firstprinciples calculations indicate that the states in the proximity of the Fermi level consist mainly of Te p electrons, which are weakly hybridized with Pd e g orbitals (44); this is in dramatic contrast to the electronic structure of FeTe, in which the states near the Fermi level derived from Fe with direct Fe-Fe interactions, and the Te p states lie well below the Fermi level and hybridized weakly with the Fe d states (54). For PdTe, the partial doping of Fe may lead to an even weaker hybridization between Te p and Pd e g orbitals, due to the shift of Fermi level.…”

mentioning

confidence: 84%

Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Karki

Garlea

Custelcean

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

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The attractive/repulsive relationship between superconductivity and magnetic ordering has fascinated the condensed matter physics community for a century. In the early days, magnetic impurities doped into a superconductor were found to quickly suppress superconductivity. Later, a variety of systems, such as cuprates, heavy fermions, and Fe pnictides, showed superconductivity in a narrow region near the border to antiferromagnetism (AFM) as a function of pressure or doping. However, the coexistence of superconductivity and ferromagnetic (FM) or AFM ordering is found in a few compounds [RRh 4 B 4 (R = Nd, Sm, Tm, Er), R′Mo 6 X 8 (R′ = Tb, Dy, Er, Ho, and X = S, Se), UMGe (M = Ge, Rh, Co), CeCoIn 5 , EuFe 2 (As 1−x P x ) 2 , etc.], providing evidence for their compatibility. Here, we present a third situation, where superconductivity coexists with FM and near the border of AFM in Fe 1−x Pd x Te. The doping of Pd for Fe gradually suppresses the first-order AFM ordering at temperature T N/S , and turns into short-range AFM correlation with a characteristic peak in magnetic susceptibility at T ′ N . Superconductivity sets in when T ′ N reaches zero. However, there is a gigantic ferromagnetic dome imposed in the superconducting-AFM (short-range) cross-over regime. Such a system is ideal for studying the interplay between superconductivity and two types of magnetic (FM and AFM) interactions. Since the first discovery of superconductivity (SC) a century ago, the effects of magnetic impurities and the possibility of magnetic ordering in superconductors has been a central topic of condensed matter physics. Due to strong spin scattering (1, 2), it has generally been believed that the conduction electrons cannot be both magnetically ordered and superconducting. Even though it is thought that Cooper pairs in cuprates, heavy fermions, and Fe-based compounds are mediated by spin fluctuations (3-5), SC generally occurs after suppressing the magnetic ordering either through chemical doping or the application of hydrostatic pressure (6-10). However, there is growing evidence for the coexistence of superconductivity with either ferromagnetic (FM) (11)(12)(13)(14)(15)(16)(17)(18)(19)(20) or antiferromagnetic (AFM) ordering (21-24). With the decrease of temperature (T), some of these systems show magnetic ordering before the superconducting transition (T c ) (14-17, 20), some are ordered in a reversed sequence (11-13, 18, 19, 22), some have the two orderings occur concomitantly (22,25), and some show reentrant superconductivity (partially) overlapping with a magnetically ordered phase (11)(12)(13)26). Despite extensive investigations of interaction between SC and magnetic moments, there is so far no unified theory for the coexistence of SC and magnetism. With the lack of theoretic guidance, the existing experimental findings lead to two schools of thought: one is that both orders result from the same conduction electrons as evidenced by their synchronized magnetic and superconducting orders (22), and the other is that there are two s...

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mentioning

confidence: 84%

Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Karki

Garlea

Custelcean

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

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“…Iron-pnictides discovered by Kamihara et al [11] have been known to have multiband nature [12,13,14,15]. For multigap superconducting (or multiband) systems the process for extracting the electron-boson spectral density functions will be more complex compared with that for cuprates (one-band systems) which have a single d-wave superconducting gap.…”

Section: Introductionmentioning

confidence: 99%

Electron–boson spectral density function of correlated multiband systems obtained from optical data: Ba_0.6K_0.4Fe₂As₂and LiFeAs

Hwang

2016

J. Phys.: Condens. Matter

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Abstract. We introduce an approximate method which can be used to simulate the optical conductivity data of correlated multiband systems for normal and superconducting cases by taking advantage of a reverse process of a usual optical data analysis, which has been used to extract the electron-boson spectral density function from measured optical spectra of single-band systems, like cuprates. We applied this method to optical conductivity data of two multiband pnictide systems (Ba 0.6 K 0.4 Fe 2 As 2 and LiFeAs) and obtained the electron-boson spectral density functions. The obtained electron-boson spectral density consists of a sharp mode and a broad background. The obtained spectral density functions of the multiband systems show similar properties as those of cuprates in several aspects. We expect that our method helps to reveal the nature of strong correlations in the multiband pnictide superconductors.

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“…The band renormalization factor, a ratio between the calculated bandwidth from density functional theory and the bandwidth observed by ARPES, can be regarded as a measure of the electronic correlation strength. Since the calculated bandwidth usually shows weak doping dependence [34][35][36][37], the increase of the bandwidth with doping observed by ARPES indicates a decrease of the electronic correlation strength.…”

Section: B Alteration Of Electron Correlationmentioning

confidence: 99%

Extraordinary Doping Effects on Quasiparticle Scattering and Bandwidth in Iron-Based Superconductors

Zhang

Chen

et al. 2014

Phys. Rev. X

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The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy, we have systematically studied the effects of chemical substitution on the electronic structure of various series of iron-based superconductors. Beyond the Fermi-surface alteration that has been reported most often in the past, we found two more extraordinary effects of doping: (1) the site and band dependencies of quasiparticle scattering and, more importantly, (2) the ubiquitous and significant change of electronic correlation by both isovalent and heterovalent dopants in the iron-anion layer. Moreover, we found that the electronic correlation could be suppressed by applying either the chemical pressure or doping electrons but not by doping holes. Together with other findings provided here, these results complete the microscopic picture of the electronic effects of dopants, which facilitates a unified understanding of the diversified phase diagrams and resolutions to many open issues of various iron-based superconductors.

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Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

Cited by 711 publications

References 48 publications

Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Electron–boson spectral density function of correlated multiband systems obtained from optical data: Ba_0.6K_0.4Fe₂As₂and LiFeAs

Extraordinary Doping Effects on Quasiparticle Scattering and Bandwidth in Iron-Based Superconductors

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Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

Cited by 711 publications

References 48 publications

Interplay between superconductivity and magnetism in Fe1−xPdxTe

Interplay between superconductivity and magnetism in Fe1−xPdxTe

Electron–boson spectral density function of correlated multiband systems obtained from optical data: Ba0.6K0.4Fe2As2and LiFeAs

Extraordinary Doping Effects on Quasiparticle Scattering and Bandwidth in Iron-Based Superconductors

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Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Interplay between superconductivity and magnetism in Fe_1−xPd_xTe

Electron–boson spectral density function of correlated multiband systems obtained from optical data: Ba_0.6K_0.4Fe₂As₂and LiFeAs