Elusive electron-phonon coupling in quantitative analyses of the spectral function

We examine multiple techniques for extracting information from angle-resolved photoemission spectroscopy (ARPES) data, and test them against simulated spectral functions for electron-phonon coupling. We find that, in the low-coupling regime, it is possible to extract self-energy and bare-band parameters through a self-consistent Kramers-Kronig bare-band fitting routine. We also show that the effective coupling parameters deduced from the renormalization of quasiparticle mass, velocity, and spectral weight are momentum dependent and, in general, distinct from the true microscopic coupling; the latter is thus not readily accessible in the quasiparticle dispersion revealed by ARPES.Comment: A high-resolution version can be found at http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/KKBF.pd

The nitrogen legacy: emerging evidence of nitrogen accumulation in anthropogenic landscapes

Watershed and global-scale nitrogen (N) budgets indicate that the majority of the N surplus in anthropogenic landscapes does not reach the coastal oceans. While there is general consensus that this \u27missing\u27 N either exits the landscape via denitrification or is retained within watersheds as nitrate or organic N, the relative magnitudes of these pools and fluxes are subject to considerable uncertainty. Our study, for the first time, provides direct, large-scale evidence of N accumulation in the root zones of agricultural soils that may account for much of the \u27missing N\u27 identified in mass balance studies. We analyzed long-term soil data (1957–2010) from 2069 sites throughout the Mississippi River Basin (MRB) to reveal N accumulation in cropland of 25–70 kg ha−1 yr−1, a total of 3.8 ± 1.8 Mt yr−1 at the watershed scale. We then developed a simple modeling framework to capture N depletion and accumulation dynamics under intensive agriculture. Using the model, we show that the observed accumulation of soil organic N (SON) in the MRB over a 30 year period (142 Tg N) would lead to a biogeochemical lag time of 35 years for 99% of legacy SON, even with complete cessation of fertilizer application. By demonstrating that agricultural soils can act as a net N sink, the present work makes a critical contribution towards the closing of watershed N budgets

A spectral function tour of electron-phonon coupling outside the Migdal limit

We simulate spectral functions for electron-phonon coupling in a filled band system - far from the asymptotic limit often assumed where the phonon energy is very small compared to the Fermi energy in a parabolic band and the Migdal theorem predicting 1+lambda quasiparticle renormalizations is valid. These spectral functions are examined over a wide range of parameter space through techniques often used in angle-resolved photoemission spectroscopy (ARPES). Analyzing over 1200 simulations we consider variations of the microscopic coupling strength, phonon energy and dimensionality for two models: a momentum-independent Holstein model, and momentum-dependent coupling to a breathing mode phonon. In this limit we find that any `effective coupling', lambda_eff, inferred from the quasiparticle renormalizations differs from the microscopic dimensionless coupling characterizing these Hamiltonians, lambda, and could drastically either over- or under-estimate it depending on the particular parameters and model. In contrast, we show that perturbation theory retains good predictive power for low coupling and small momenta, and that the momentum-dependence of the self-energy can be revealed via the relationship between velocity renormalization and quasiparticle strength. Additionally we find that (although not strictly valid) it is often possible to infer the self-energy and bare electronic structure through a self-consistent Kramers-Kronig bare-band fitting; and also that through lineshape alone, when Lorentzian, it is possible to reliably extract the shape of the imaginary part of a momentum-dependent self-energy without reference to the bare-band.Comment: 15 pages, 11 figures. High resolution available here: http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/sf_tour.pd

Na2IrO3 as a spin-orbit-assisted antiferromagnetic insulator with a 340 meV gap

We study Na2IrO3 by ARPES, optics, and band structure calculations in the local-density approximation (LDA). The weak dispersion of the Ir 5d-t2g manifold highlights the importance of structural distortions and spin-orbit coupling (SO) in driving the system closer to a Mott transition. We detect an insulating gap {\Delta}_gap = 340 meV which, at variance with a Slater-type description, is already open at 300 K and does not show significant temperature dependence even across T_N ~ 15 K. An LDA analysis with the inclusion of SO and Coulomb repulsion U reveals that, while the prodromes of an underlying insulating state are already found in LDA+SO, the correct gap magnitude can only be reproduced by LDA+SO+U, with U = 3 eV. This establishes Na2IrO3 as a novel type of Mott-like correlated insulator in which Coulomb and relativistic effects have to be treated on an equal footing.Comment: Accepted in Physical Review Letters. Auxiliary and related material can be found at: http://www.phas.ubc.ca/~quantmat/ARPES/PUBLICATIONS/articles.htm

Determining the Surface-To-Bulk Progression in the Normal-State Electronic Structure of Sr2RuO4 by Angle-Resolved Photoemission and Density Functional Theory

In search of the potential realization of novel normal-state phases on the surface of Sr2RuO4 - those stemming from either topological bulk properties or the interplay between spin-orbit coupling (SO) and the broken symmetry of the surface - we revisit the electronic structure of the top-most layers by ARPES with improved data quality as well as ab-initio LDA slab calculations. We find that the current model of a single surface layer (\surd2x\surd2)R45{\deg} reconstruction does not explain all detected features. The observed depth-dependent signal degradation, together with the close quantitative agreement with LDA+SO slab calculations based on the LEED-determined surface crystal structure, reveal that (at a minimum) the sub-surface layer also undergoes a similar although weaker reconstruction. This points to a surface-to-bulk progression of the electronic states driven by structural instabilities, with no evidence for Dirac and Rashba-type states or surface magnetism.Comment: 4 pages, 4 figures, 1 table. Further information and PDF available at: http://www.phas.ubc.ca/~quantmat/ARPES/PUBLICATIONS/articles.htm

Rashba spin-splitting control at the surface of the topological insulator Bi2Se3

The electronic structure of Bi2Se3 is studied by angle-resolved photoemission and density functional theory. We show that the instability of the surface electronic properties, observed even in ultra-high-vacuum conditions, can be overcome via in-situ potassium deposition. In addition to accurately setting the carrier concentration, new Rashba-like spin-polarized states are induced, with a tunable, reversible, and highly stable spin splitting. Ab-initio slab calculations reveal that these Rashba state are derived from the 5QL quantum-well states. While the K-induced potential gradient enhances the spin splitting, this might be already present for pristine surfaces due to the symmetry breaking of the vacuum-solid interface.Comment: A high-resolution version can be found at http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/BiSe_K.pd