<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>LDA</mml:mtext><mml:mo>+</mml:mo><mml:mtext>DMFT</mml:mtext></mml:mrow></mml:math>spectral functions and effective electron mass enhancement in the superconductor LaFePO

Skornyakov, S. L.; Skorikov, N. A.; Lukoyanov, A. V.; Шориков, А. О.; Анисимов, В. И.

doi:10.1103/physrevb.81.174522

Cited by 24 publications

(32 citation statements)

References 37 publications

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“…These behaviors are quite consistent with the previous eDMFT calculation in iron-based superconductors [65][66][67][68][69]. We also show the mass enhancement extracted from angle-resolved photoemission spectroscopy (ARPES) experiments [19,20].…”

Section: Hypothetical Srfeas2 and Bafeas2 Compoundssupporting

confidence: 79%

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

2017

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The recently discovered high-Tc superconductor Ca1−xLaxFeAs2 is a unique compound not only because of its low symmetry crystal structure, but also because of its electronic structure which hosts Dirac-like metallic bands resulting from (spacer) zig-zag As chains. We present a comprehensive first principles theoretical study of the electronic and crystal structures of Ca1−xLaxFeAs2. After discussing the connection between the crystal structure of the 112 family, which Ca1−xLaxFeAs2 is a member of, with the other known structures of Fe pnictide superconductors, we check the thermodynamic phase stability of CaFeAs2, and similar hyphothetical compounds SrFeAs2 and BaFeAs2 which, we find, are slightly higher in energy. We calculate the optical conductivity of Ca1−xLaxFeAs2 using the DFT + DMFT method, and predict a large in-plane resistivity anisotropy in the normal phase, which does not originate from electronic nematicity, but is enhanced by the electronic correlations. In particular, we predict a 0.34 eV peak in the yy component of the optical conductivity of the 30% La doped compound, which correponds to coherent interband transitions within a fast-dispersing band arising from the zig-zag As-chains which are unique to this compound. We also study the Landau free energy for Ca1−xLaxFeAs2 including the order parameter relevant for the nematic transition and find that the free energy does not have any extra terms that could induce ferro-orbital order. This explains why the presence of As chains does not broaden the nematic transition in Ca1−xLaxFeAs2.

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Section: Hypothetical Srfeas2 and Bafeas2 Compoundssupporting

confidence: 79%

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

2017

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“…48 . Furthermore, it was concluded 47 that U = 4.5 eV would transform the system into a Mott-insulator, in contrast to other LDA+DMFT predictions, [49][50][51][52] reporting that the system remains metallic and does not transform into a Mott-insulator even increasing U up to 5 eV, with W F e = 4eV and J = 0.7 eV; while for J = 0 an electronic structure characteristic of much weaker correlations is obtained, with a quasiparticle weight renormalization factor Z ∼ 0.8. 52 From ARPES, mass renormalization factors between 1.5 and 2.5 were estimated in 122 compounds of the form Sr 1−x K x Fe 2 As 2 , depending on the Fermi surface sheet, [54][55][56][57] with similar reports of 1.3 -2.1 for 1111 and other 122 compounds.…”

Section: Introductionmentioning

confidence: 96%

“…Refs. 11,47 estimated that with U = 4 eV, width of Fe-bands W F e = 3 eV from LDA, and a Hund ′ s coupling energy J = 0.7 eV, taking for the inter-orbital correlation V = U − 2J as in most refs., 46,[48][49][50][51][52][53] in this case yielding V = 2.6eV , the available normal state ARPES results could be described, while the same parameters were also adopted for studying the superconducting state in Ref. 48 .…”

Section: Introductionmentioning

confidence: 99%

Temperature and doping dependence of normal state spectral properties in a two-orbital model for ferropnictides

et al. 2016

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Using a second-order perturbative Green's functions approach we determined the normal state spectral function A( k, ω) employing a minimal model for ferropnictides. Used before to study magnetic fluctuations and superconducting properties, it includes the two effective bands related to Fe-3d orbitals proposed by S. Raghu et al. [Phys. Rev. B 77, 220503 (R) (2008)], and local intra-and inter-orbital correlations for the effective orbitals. Here, we focus on the normal state electronic properties, in particular the temperature and doping dependence of the total density of states, A(ω), and of A( k, ω) in different Brillouin zone regions, comparing them with existing angle resolved photoemission spectroscopy (ARPES) and theoretical results. We obtain an asymmetric effect of electron and hole doping, quantitative agreement with the experimental chemical potential shifts, as well as spectral weight redistributions near the Fermi level with temperature consistent with the available experiments. In addition, we predict a non-trivial dependence of A(ω) with temperature, exhibiting clear renormalization effects by correlations. Interestingly, investigating the origin of this predicted behaviour by analyzing the evolution with temperature of the k-dependent self-energy obtained in our approach, we could identify a number of Brillouin zone points, not probed by ARPES yet, where the largest non-trivial effects of temperature on the renormalization are predicted for the parent compounds.

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confidence: 99%

Correlated band structure of superconducting NdFeAsO0.9F0.1: Dynamical mean-field study

et al. 2013

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373The discovery of high temperature superconduc tivity in iron-arsenic compounds [1] attracts consid erable amount of attention to this class of systems from theoretical and experimental communities [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. This interest is stimulated by the fact that the new superconductors are similar to well studied cuprates. Both superconducting families adopt layered crystal structures where layers of atoms responsible for super conductivity alternate with non conducting layers. As in the cuprates, superconductivity in the pnictides emerges under doping and parent compounds typi cally are not superconducting. The main difference between the two classes of superconductors is the nature of the ground state of their parent systems. In the case of cuprates it corresponds to a Mott insulator while for the pnictides it is a metal. It is well estab lished that strong Coulomb correlations between cop per electrons play a key role in formation of supercon ducting state in the cuprates. Thus, studying correla tion phenomena in the pnictides is important for revealing the pairing mechanism in these systems.Strength of electronic correlations in the pnictides was a central topic of numerous works [2][3][4][5][6][7][8][9]. These studies were done within the LDA + DMFT scheme [18] which is the most powerful ab initio approach that can be routinely applied to studying electronic struc ture of realistic strongly correlated systems. It com bines the local density approximation (LDA) which describes band dispersion in real materials with the ability of the dynamical mean field theory (DMFT) [19] to treat the whole range of on site Coulomb cor ¶ The article is published in the original.relations. First LDA + DMFT results [3] on pnictides were interpreted in such a way that these systems should be considered as strongly correlated systems close to a Mott transition. However, analysis of band dispersion carried out in later studies [4][5][6] have shown that it is more correct to classify the new super conductors as moderately correlated compounds.The highest T c value in the pnictides is detected for doped systems [20,21], therefore studying the elec tronic properties in the doped cases and revealing dif ferences with the stoichiometric cases can be useful for understanding the physics of superconductivity in these compounds.Neodymium ferrooxyarsenide is a parent com pound for high temperature superconductors with common formula NdFeAsO 1 -x F x (T c = 51 K for x = 0.1 [21]). This compound is the second synthesized pnictide based material after PrFeAsO that under flu orine doping turns into superconducting state above 50 K [21,11] and is isostructural to other famous pnic tide superconductor LaFeAsO (T c = 26 K for LaFeAsO 0.9 F 0.1 [20]). Since substitution of La with isovalent and chemically equivalent Nd preserves the crystal lattice symmetry, electronic structures in these two cases are not expected to be qualitatively different. However, due to small difference in the ionic radii this chan...

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LDA+DMFTspectral functions and effective electron mass enhancement in the superconductor LaFePO

Abstract: In this paper we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO.

Cited by 24 publications

References 37 publications

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

Temperature and doping dependence of normal state spectral properties in a two-orbital model for ferropnictides

Correlated band structure of superconducting NdFeAsO0.9F0.1: Dynamical mean-field study

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