Wednesday, August 4, 2010

Lara BENFATTO (La Sapienza) -- Superconducting properties of pnictides within a low-energy multiband approach


Lara started by comparing the iron-based high Tc superconductors to the older cuprates. There are similarities like the close relation between superconductivity and magnetism and a potential role of spin fluctuations in the superconductivity mechanism. However, there are crucial differences as well, and she stressed the multiband nature of superconductivity in pnictides, in contrast to the effective single band description of cuprates. Furthermore, cuprates are near half-filling of this single band while iron-pnictides involve nearly filled or nearly empty bands and there is significant particle-hole asymmetry.

There are three main aspects of superconductivity in iron-pnictides: they are multiband superconductors; the interband pairing interaction related to nesting among electron and hole pockets on the Fermi surface (FS) is the dominant mechanism of superconductivity; and there is strong particle-hole asymmetry in the problem. Lara proceeded to explain that these different features are studied within a general multiband Eliashberg-style formalism, in which a fermion self-energy is computed in presence of a coupling to a bosonic mode at energy \omega_0. Among other quantities, this allows one to compute a quasiparticle renormalization factor, Z(\omega \to 0), and extract the interaction-renormalized effective mass m^* from m^*= Zm_b \sim (1+\lambda)m_b, where m_b is the band mass and \lambda is the dimensionless coupling to the boson mediating superconductivity. The results can be compared to the available experimental information, including the ARPES and specific heat measurements from which the effective mass and other dynamical information can be extracted. She pointed out that the general model is still too and perhaps unnecessarily complicated and the further simplifications included ignoring electron-phonon coupling and intraband repulsion which are too weak and irrelevant under RG, respectively, and retaining only the repulsive interband interaction.



Even this simplified version of the model is still a challenge. Two main questions, important for understanding of experiments, were addressed: How many bands are necessary to reproduce experimental data? Does one really need the full Eliashberg formalism or are the retardation effects relatively unimportant and the BCS theory will suffice? At the end of the talk, it turned out that the answers to these questions are “four” and “yes.” Thus, the minimal model needed all four bands and the full Eliashberg calculation was necessary to reproduce different superconducting gap amplitudes observed in experiments like ARPES. The anisotropic orbital character of the interband interactions also had to be included.



Some important results of the work were presented (the full account can be found in L. Benfatto et al, arXiv:0909.3735). One example is that BCS model is not sufficient since it produces the wrong hierarchy of gap sizes. Second, the theory gives a good agreement with m^* extracted from experiments, and, in particular, \lambda \sim 1, which indicates a reasonably strong degree of coupling.

Next, it turns out there are three different gaps whose magnitude can be fitted rather well to the experimental observations. Interestingly, while these magnitudes cannot easily arise within a BCS theory, once we adopt their T = 0 values from the full Eliashberg approach, a reasonable account of quasiparticle thermodynamics does in fact follows from the two-band BCS treatment. Finally, the kinks in the ARPES dispersion are also reproduced with a similar \lambda \sim 1. Lara also mentioned an alternative approach (arXiv:1001.1074) which gives somewhat larger \lambda.

The rest of the talk dealt with the dHvA experiments and the issue of renormalization of the size of electron and hole pockets. Such renormalization arises naturally within a multiband Eliashberg approach. Lara made an insightful observation that interband interactions lead to shrinking of FS pockets and that this is just what is observed, when the experimental dHvA FS cross-sections are compared to those derived from LDA (band-structure) calculations. She also discussed the experimental results using the optical sum rule to estimate effective masses of carriers. This is a more complex exercise in multiband systems and many in the audience asked questions and made comments concerning just how should optical sum rule be interpreted (Alloul), pointing the fact that not all pockets change in the same way (Hirschfeld), debating whether or not Luttinger theorem holds (it does, Chubukov), what is the shift in the chemical potential, and other assorted issues (Nevidomskyy, Burch), etc.




Blogged by Zlatko Tesanovic.

Ilya EREMIN (Ruhr-Uni. Bochum): Selection of magnetic order and magnetic excitations in the metallic SDW state of ferropnictides

OUTLINE:
(I) Introduction
(II) Peculiarities of the SDW state in the itinerant scenario
(III) Spin excitations

I. Introduction
Cu-oxides vs. Fe-pnictides - similarities in the (T-doping) phase diagram. Proximity to AFM phase is important in both cases. However, unlike CuO2, all regions of FeAs phase diagram are metallic.

Two somewhat contradictory observations:
  • Metallic transport in Ba-122 (N. Kurita, PRB'09): below T_Neel, the resistivity is metallic [Remark from the audience: for samples prepared in Sn-flux, the resistivity is known to go up, not down, below T_Neel.]
  • well-defined Fe-moments, with spin waves inside the ordered phase.
I will present the itinerant scenario, leaving aside the alternative scenario (local moments).


II. Peculiarities of the SDW state: itinerant scenario

Nesting properties:
\eps_holes(k) = - \eps_el(k+Q),
with Q=(pi,pi) an AFM ordering wave-vector (in a 2-Fe unit cell convention).
Nesting provides a boost for SDW, with susceptibility \chi(Q,w) diverging as log(w/Ef).

Below T_Neel: \sqrt{2} x \sqrt{2} order with Q=(pi,pi).

Unfolding the bands to an extended BZ corresponding to 1-Fe unit cell. In this unfolded picture, there are 2 nesting wave-vectors: Q1=(0,pi) and Q2=(pi,0). Two vector order parameters with Delta_1 and Delta_2. Two sublattice order parameters: (Delta_1 + Delta_2) and (Delta_1 - Delta_2). How do we know which of the two orders is selected?

Simplest model: 1 hole and 2 electron pockets [in the unfolded 1-Fe BZ]
I. Eremin and A. Chubukov, PRB 81, 024511 (2010)

Only 1 equation, from which \Delta_1 and \Delta_2 SDW components cannot be both determined: only |\Delta_1|^2 + |\Delta_2|^2 is fixed. The absolute values and the angle can vary!
Result: very degenerate ground state: O(6) degeneracy, 5 Goldstone modes
(more degenerate than the purely magnetic J1-J2 model).

Nesting is not perfect. Pockets are elliptic, introducing a positive term (mx-my)^2, resulting in the term ~C|\Delta_1|^2 |\Delta_2|^2. This term comes from charge-charge interactions (and won't be there in the purely magnetic J1-J2 model).
As a result of this term, the ground state is either \Delta_1 = 0 or \Delta_2 = 0.
To summarize:
- no need to appeal to qu. fluctuations
- charge fluctuations are crucial to determine the order parameter.

NOTE:
One of the electronic pockets decouples from the problem, so that even for arbitrarily strong interaction, there will always remain an ungapped electron pocket at the Fermi level, resulting in a metallic state even inside the SDW phase!

Inclusion of the 4th (hole) pocket: the picture remains basically unchanged, with the same type of the magnetic order.
[Proviso: However, for U>Ucr, both \Delta_1 and \Delta_2 may become non-zero, resulting in a stripe order that will be distorted.]

Comparison with ARPES:
one electron pocket does indeed survive at the Fermi level (Dresden group ARPES: V. Zabolotnyy et al, Nature'2009)

III. AFM excitations
J. Knolle, I.Eremin, A.Chubukov, R. Moessner, PRB 81, 140506 (2010).

Now that we determined the ground state, let us consider excitations.
Compute transverse spin susceptibility -> spin waves.

If nesting is complete -> continuum is gapped, Goldstone modes only near (0,pi) and (pi,0). No Landau damping as long as the energy is below the size of the SDW gap.

If ellipticity is included -> finite continuum, with present Landau damping. Well-defined spin waves around Q1=(pi,0), but only diffuse paramagnons around (0,pi).
Results in anisotropic spin wave velocity along x- and y- directions, even though the underlying interactions are isotropic.

CONCLUSIONS:

  • ellipticity of the electron pockets and the e-e interaction at (pi,pi) stabilize the metallic AFM state with (0,pi) or (pi,0) order
  • well-defined spin excitations near Q, with anisotropic spin velocities in x- and y-direction
  • AFM state is always metallic with more FS crossings than in the normal state. In the folded BZ, (0,0) and (pi,pi) are not equivalent.
  • no correspondence to the J1-J2 model in strong coupling limit

QUESTIONS:


Q: A. Chubukov: What if there is coupling to the lattice?
A: Depending on the scenario, either SDW is of electronic origin, and structural transition follows. OR, the structural transition leads to spin nematic phase ( see Fernandez, arXiv:0911.3084).

Q: M. Vojta: Can Dirac points develop in the pnictides? Can you comment on this?
A: In Vishvanath's picture, the Dirac point can develop due to q-dependent interaction. However in our picture, accidental Dirac points can appear.
Z. Tesanovic's comment: unlike Vishvanath et al, there is also a possibility of a topologically protected Dirac point (only arises in pure xz,yz (2 band) models).

Q. Yu Lu: 1) what is the size of the moment?
2) above the magnetic transition, how do you explain the linear-T behaviour of
susceptibility (R. Klingeler et al, )?
A: 1) the moment of order 0.6 bohr-magneton, and depends on how much of the Fermi surface is gapped.
2) non-analytic, linea-T, corrections to susceptibility can arise due to proximity to SDW. See Korshunov, I. Eremin PRL 102 (2009).

Q: Rafael Fernandez: Do you need orbital physics to explain the spin excitation dispersion, or is it enough to only consider spin physics?
A: no comment. Perhaps.

Zlatko Tesanovic: What is the theory of the Fe-pnictides?



Outline of the talk:

1) Fe-pnictides: semimetals turned superconductors
2) pairing states
3) minimal model
4) multiband magnetism and superconductivity

Zlatko started his talk by providing some background information on the Fe-pnictides: The Fe-pnictides were discovered by the group of H. Hosono in 2008 with a Tc of 26K. Currently, the highest Tc in the Fe-pnictides is approximately 57K. The pnictides, whose name comes from Greek meaning "choking, suffocating", are made of elements from group V of the periodic table. The 1111-materials exhibit a larger Tc than the 122-materials, though the later are easier to fabricate. The Fe-pnictides are layered, quasi-2D materials.

Zlatko then discussed similarities and differences between the cuprate superconductors and the Fe-pnictides:
Similarities:
1) both class of materials have d-electrons (Cu vs. Fe)
2) both materials are layered and quasi-2D
3) the phase diagrams of both materials exhibit superconductivity and antiferromagnetism in
close proximity

Differences:
Fe2+ has an electronic 3d6 configuration, while Cu2+ has a 3d9 configuration. Therefore, the electronic structure of the CuO2 layers is described by a single hole in a filled 3d orbital, and a one band model might be sufficient to describe the physics of these materials. In contrast, in FeAs one has a large and even number of electrons in the 3d orbital, implying that a multiband model is necessary for their description.

Zlatko then reminded us that in the cuprate superconductors, the Mott insulating state of the undoped parent compounds evolves into a superconducting state upon doping. In the undoped cuprate compounds, the effective Coulomb interaction is much larger than the electronic hopping, resulting in a Mott insulator and a Neel AFM. The greatest challenge in the cuprate superconductors is a microscopic understanding of the pseudo-gap region in the underdoped compounds.

Zlatko then presented a schematic phase diagram (ZT, Nature 4, 408 (2008)) to explain how a correlated superconductors can evolve into a Mott insulator. At weak interactions, the superconducting state is destroyed by thermal fluctuations, while at large interactions, it is destroyed by quantum fluctuations. There are many different theoretical proposals to describe this transition.

Question by P. Coleman: is there a convergence of theories?
Answer: proposed theories seem to converge towards gauge theories for the description of the underdoped cuprates.

Zlatko then presented a schematic band structure of the Fe-pnictides to show that in these materials, the bands are either almost full or empty leading to a semi-metal and implying that these materials are far away from the Mott limit of one electron/hole per site. As a result, all regions of the FeAs phase diagram are (bad) metals, in contrast to the cuprate superconductors. Zlatko therefore argued that the appropriate starting point for the description of the Fe-pnictides is an itinerant picture. This is also supported by ARPES and dHvA experiments that seem to observe coherent propagating quasi-particles.

Zltako argued that a minimal model for the FeAs layers should be an effective 2D model that includes all 5 d-orbitals. While the As bands are below the Fermi level, they contribute to the minimal model, and one therefore should start with a minimal model that include all 5 Fe orbitals and 3 As orbitals. This gives rise to a much more complicated band structure than in the cuprate superconductors, with the hybridization between the orbitals as well as the renormalization of the band parameters being crucial. Zlatko argued that there is no Hund's rule coupling in the Fe-pnictides.

Question: is this assumption not in conflict with LDA calculations.
Answer by Zlatko: I want to give a happy talk, and therefore will not comment on these calculations.

Zlatko next discussed nesting properties and valley-density-wave (VDW) states in the pnictides. He argued that valley-density-wave states arise due to nesting enhancement of electron-hole excitations, where the latter give rise to moderate interaction strengths. Here, a VDW state refers to an itinerant multiband CDW, SDW or orbital-order-wave (ODW) state. Zlatko then presented a "bare-bone" model for the Hamiltonian that includes the electronic band structure as well as intra- and inter-band interactions. Zlatko showed that by using a particle-hole transformation for one of the electronic bands, one arrives at the negative-U Hubbard model.

This model can be solved on the mean-field level by using the Hartree-Fock approximation, where self-consistency is crucial in obtaining the correct BCS ground state of the model. Zlatko then described how the Cooper instability is obtained by summing up an infinite series of ladder diagrams. Zlatko mentioned that the relevant effective interactions should be obtained from an RG analysis. By reversing the particle-hole transformation, one then arrives at an SDW, CDW or ODW state in the Fe-pnictides.

Zlatko then turned to the question of real superconductivity in the Fe-pnictides. He pointed out that there is strong mixing of odd and even d-orbitals around the Fermi surface, and that the effective interactions at the Fermi surface need to be divided into flavor conserving and mixing vertices. This gives rise to interband superconductivity. Of great importance in the emergence of the superconducting state is that the effective interaction in the particle-particle channel is sufficiently large. An RG analysis has shown that due to the proximity of an SDW state, the pairing interaction is enhanced and thus stabilizes the superconducting state.

Blogged by Dirk Morr.