Raising Bi-O bands above the Fermi energy level of hole-doped Bi2_2Sr2_2CaCu2_2O8+δ_{8+\delta} and other cuprate superconductors

The Fermi surface (FS) of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212) predicted by band theory displays Bi-related pockets around the $(\pi,0)$ point, which have never been observed experimentally. We show that when the effects of hole doping either by substituting Pb for Bi or by adding excess O in Bi2212 are included, the Bi-O bands are lifted above the Fermi energy ($E_F$) and the resulting first-principles FS is in remarkable accord with measurements. With decreasing hole-doping the Bi-O bands drop below $E_F$ and the system self-dopes below a critical hole concentration. Computations on other Bi- as well as Tl- and Hg-based compounds indicate that lifting of the cation-derived band with hole doping is a general property of the electronic structures of the cuprates.Comment: 4 pages, 4 figures; PRL (2006, in press

Remnant Fermi Surfaces in Photoemission

Recent experiments have introduced a new concept for analyzing the photoemission spectra of correlated electrons -- the remnant Fermi surface (rFs), which can be measured even in systems which lack a conventional Fermi surface. Here, we analyze the rFs in a number of interacting electron models, and find that the results fall into two classes. For systems with pairing instabilities, the rFs is an accurate replica of the true Fermi surface. In the presence of nesting instabilities, the rFs is a map of the resulting superlattice Brillouin zone. The results suggest that the gap in Ca_2CuO_2Cl_2 is of nesting origin.Comment: 4 pages LaTex, 3 ps figure

Theory of non-Fermi liquid and pairing in electron-doped cuprates

We apply the spin-fermion model to study the normal state and pairing instability in electron-doped cuprates near the antiferromagnetic QCP. Peculiar frequency dependencies of the normal state properties are shown to emerge from the self-consistent equations on the fermionic and bosonic self-energies, and are in agreement with experimentally observed ones. We argue that the pairing instability is in the $d_{x^{2}-y^{2}}$ channel, as in hole-doped cuprates, but theoretical $T_{c}$ is much lower than in the hole-doped case. For the same hopping integrals and the interaction strength as in hole-doped materials, we obtain $T_{c}\sim10$K at the end point of the antiferromagnetic phase. We argue that a strong reduction of $T_{c}$ in electron-doped cuprates compared to hole-doped ones is due to critical role of the Fermi surface curvature for electron-doped materials. The $d_{x^{2}-y^{2}}$-pairing gap $\Delta(\mathbf{k},\omega)$ is strongly non-monotonic along the Fermi surface. The position of the gap maxima, however, does not coincide with the hot spots, as the non-monotonic $d_{x^{2}-y^{2}}$ gap persists even at doping when the hot spots merge on the Brillouin zone diagonals.Comment: 16 page

Entropic Origin of Pseudogap Physics and a Mott-Slater Transition in Cuprates

We propose a new approach to understand the origin of the pseudogap in the cuprates, in terms of bosonic entropy. The near-simultaneous softening of a large number of different $q$-bosons yields an extended range of short-range order, wherein the growth of magnetic correlations with decreasing temperature $T$ is anomalously slow. These entropic effects cause the spectral weight associated with the Van Hove singularity (VHS) to shift rapidly and nearly linearly toward half filling at higher $T$, consistent with a picture of the VHS driving the pseudogap transition at a temperature $\sim T^*$. As a byproduct, we develop an order-parameter classification scheme that predicts supertransitions between families of order parameters. As one example, we find that by tuning the hopping parameters, it is possible to drive the cuprates across a {\it transition between Mott and Slater physics}, where a spin-frustrated state emerges at the crossover.Comment: 24 pgs, 15 figs + Supp. Material [6pgs, 3 figs]. Major revision of arXiv:1505.0477

Proposal to determine the Fermi-surface topology of a doped iron-based superconductor using bulk-sensitive Fourier-transform Compton scattering

We have carried out first-principles calculations of the Compton scattering spectra to demonstrate that the filling of the hole Fermi surface in LaO$_{1-x}$F$_{x}$FeAs produces a distinct signature in the Fourier transformed Compton spectrum when the momentum transfer vector lies along the [100] direction. We thus show how the critical concentration $x_c$, where hole Fermi surface pieces are filled up and the superconductivity mediated by antiferromagnetic spin fluctuations is expected to be suppressed, can be obtained in a bulk-sensitive manner.Comment: 4 pages, 6 figures, accepted in Physical Review

Flux Phase as a Dynamic Jahn-Teller Phase: Berryonic Matter in the Cuprates?

There is considerable evidence for some form of charge ordering on the hole-doped stripes in the cuprates, mainly associated with the low-temperature tetragonal phase, but with some evidence for either charge density waves or a flux phase, which is a form of dynamic charge-density wave. These three states form a pseudospin triplet, demonstrating a close connection with the E X e dynamic Jahn-Teller effect, suggesting that the cuprates constitute a form of Berryonic matter. This in turn suggests a new model for the dynamic Jahn-Teller effect as a form of flux phase. A simple model of the Cu-O bond stretching phonons allows an estimate of electron-phonon coupling for these modes, explaining why the half breathing mode softens so much more than the full oxygen breathing mode. The anomalous properties of $O^{2-}$ provide a coupling (correlated hopping) which acts to stabilize density wave phases.Comment: Major Revisions: includes comparisons with specific cuprate phonon modes, 16 eps figures, revte

Single-Dirac-Cone topological surface states in TlBiSe2 class of Topological Insulators

We have investigated several strong spin-orbit coupling ternary chalcogenides related to the (Pb,Sn)Te series of compounds. Our first-principles calculations predict the low temperature rhombohedral ordered phase in TlBiTe2, TlBiSe2, and TlSbX2 (X=Te, Se, S) to be topologically Kane-Mele Z2 = -1 nontrivial. We identify the specific surface termination that realizes the single Dirac cone through first-principles surface state computations. This termination minimizes effects of dangling bonds making it favorable for photoemission (ARPES) experiments. Our analysis predicts that thin films of these materials would harbor novel 2D quantum spin Hall states, and support odd-parity topological superconductivity. For a related work also see arXiv:1003.2615v1. Experimental ARPES results will be published elsewhere.Comment: Accepted for publication in Phys. Rev. Lett. (2010). Submitted March 201

Pinned Balseiro-Falicov Model of Tunneling and Photoemission in the Cuprates

The smooth evolution of the tunneling gap of Bi_2Sr_2CaCu_2O_8 with doping from a pseudogap state in the underdoped cuprates to a superconducting state at optimal and overdoping, has been interpreted as evidence that the pseudogap must be due to precursor pairing. We suggest an alternative explanation, that the smoothness reflects a hidden SO(N) symmetry near the (pi,0) points of the Brillouin zone (with N = 3, 4, 5, or 6). Because of this symmetry, the pseudogap could actually be due to any of a number of nesting instabilities, including charge or spin density waves or more exotic phases. We present a detailed analysis of this competition for one particular model: the pinned Balseiro-Falicov model of competing charge density wave and (s-wave) superconductivity. We show that most of the anomalous features of both tunneling and photoemission follow naturally from the model, including the smooth crossover, the general shape of the pseudogap phase diagram, the shrinking Fermi surface of the pseudogap phase, and the asymmetry of the tunneling gap away from optimal doping. Below T_c, the sharp peak at Delta_1 and the dip seen in the tunneling and photoemission near 2Delta_1 cannot be described in detail by this model, but we suggest a simple generalization to account for inhomogeneity, which does provide an adequate description. We show that it should be possible, with a combination of photoemission and tunneling, to demonstrate the extent of pinning of the Fermi level to the Van Hove singularity. A preliminary analysis of the data suggests pinning in the underdoped, but not in the overdoped regime.Comment: 18 pages LaTeX, 26 ps. figure