arXiv subjects

Steve Johnston

Publications and source records attributed to Steve Johnston.

At least 19 recordsLinked to original sources

arXiv2025

Sunny.jl: A Julia Package for Spin Dynamics

Sunny is a Julia package designed to serve the needs of the quantum magnetism community. It supports the specification of a very broad class of spin models and a diverse suite of numerical solvers. These include powerful methods for simulating spin dynamics both in and out of equilibrium. Uniquely, it features a broad generalization of classical and semiclassical approaches to SU(N) coherent states, which is useful for studying systems exhibiting strong spin-orbit coupling or local entanglement effects. Sunny also offers a well-developed framework for calculating the dynamical spin structure factor, enabling direct comparison with scattering experiments. Ease of use is a priority, with tools for symmetry-guided modeling and interactive visualization.

quant-ph↗

arXiv2022

Theory of dispersive optical phonons in resonant inelastic x-ray scattering experiments

The community currently lacks a complete understanding of how resonant inelastic x-ray scattering (RIXS) experiments probe the electron-phonon ($e$-ph) interaction in solids. For example, most theoretical models of this process have focused on dispersionless Einstein phonons. Using a recently developed momentum average (MA) variational approximation for computing RIXS spectra of band insulators, we examine the influence of both electron and phonon dispersion in the intermediate state of the scattering process. We find that the inclusion of either, and their mutual interplay, introduces significant momentum variations in the RIXS intensity, even for momentum-independent electron-phonon coupling. The phonon dispersion also induces nontrivial changes in the excitation line shapes, which can have a quantitative impact on the data analysis. These results highlight the considerable challenges of interpreting RIXS data in actual materials.

cond-mat.str-el↗

arXiv2022

Investigating the low-flux states in six Intermediate Polars

We present optical photometry of six intermediate polars that exhibit transitions to a low-flux state. For four of these systems, DW Cnc, V515 And, V1223 Sgr and RX J2133.7+5107, we are able to perform timing analysis in and out of the low states. We find that, for DW Cnc and V515 And, the dominant periodicities in the light curves change as the flux decreases, indicating a change in the sources' accretion properties as they transition to the low state. For V1223 Sgr we find that the variability is almost completely quenched at the lowest flux, but do not find evidence for a changing accretion geometry. For RX J2133.7+5107, the temporal properties do not change in the low state, but we do see a period of enhanced accretion that is coincident with increased variability on the beat frequency, which we do not associate with a change in the accretion mechanisms in the system.

astro-ph.SR↗

arXiv2021

Unraveling higher-order corrections in the spin dynamics of RIXS spectra

Resonant inelastic x-ray scattering (RIXS) is an evolving tool for investigating spin dynamics of strongly correlated materials, which complements inelastic neutron scattering. Both techniques have found that non-spin-conserving (NSC) excitations in quasi-1D isotropic quantum antiferromagnets are confined to the two-spinon phase space. Outside this phase space, only spin-conserving (SC) four-spinon excitations have been detected using O $K$-edge RIXS. Here, we investigate SrCuO$_2$ and find four-spinon excitations outside the two-spinon phase space at both O $K$- and Cu $L_3$-edges. Using the Kramers-Heisenberg formalism, we demonstrate that the four-spinon excitations arise from both SC and NSC processes at Cu $L_3$-edge. We show that these new excitations only appear in the second-order terms of the ultra-fast core-hole lifetime expansion and arise from long-range spin fluctuations. These results thus open a new window to the spin dynamics of quantum magnets.

cond-mat.str-el↗

arXiv2018

Lattice Dynamics of Ultrathin FeSe Films on SrTiO3

Charge transfer and electron-phonon coupling (EPC) are proposed to be two important constituents associated with enhanced superconductivity in the single unit cell FeSe films on oxide surfaces. Using high-resolution electron energy loss spectroscopy combined with first-principles calculations, we have explored the lattice dynamics of ultrathin FeSe films grown on SrTiO3. We show that, despite the significant effect from the substrate on the electronic structure and superconductivity of the system, the FeSe phonons in the films are unaffected. The energy dispersion and linewidth associated with the Fe- and Se-derived vibrational modes are thickness- and temperature-independent. Theoretical calculations indicate the crucial role of antiferromagnetic correlation in FeSe to reproduce the experimental phonon dispersion. Importantly, the only detectable change due to the growth of FeSe films is the broadening of the Fuchs-Kliewer (F-K) phonons associated with the lattice vibrations of SrTiO$_3$(001) substrate. If EPC plays any role in the enhancement of film superconductivity, it must be the interfacial coupling between the electrons in FeSe film and the F-K phonons from substrate rather than the phonons of FeSe.

cond-mat.supr-con↗

arXiv2018

The First Post-Kepler Brightness Dips of KIC 8462852

We present a photometric detection of the first brightness dips of the unique variable star KIC 8462852 since the end of the Kepler space mission in 2013 May. Our regular photometric surveillance started in October 2015, and a sequence of dipping began in 2017 May continuing on through the end of 2017, when the star was no longer visible from Earth. We distinguish four main 1-2.5% dips, named "Elsie," "Celeste," "Skara Brae," and "Angkor", which persist on timescales from several days to weeks. Our main results so far are: (i) there are no apparent changes of the stellar spectrum or polarization during the dips; (ii) the multiband photometry of the dips shows differential reddening favoring non-grey extinction. Therefore, our data are inconsistent with dip models that invoke optically thick material, but rather they are in-line with predictions for an occulter consisting primarily of ordinary dust, where much of the material must be optically thin with a size scale <<1um, and may also be consistent with models invoking variations intrinsic to the stellar photosphere. Notably, our data do not place constraints on the color of the longer-term "secular" dimming, which may be caused by independent processes, or probe different regimes of a single process.

astro-ph.SR↗

arXiv2017

Realization of a hole-doped Mott insulator on a triangular silicon lattice

The physics of doped Mott insulators is at the heart of some of the most exotic physical phenomena in materials research including insulator-metal transitions, colossal magneto-resistance, and high-temperature superconductivity in layered perovskite compounds. Advances in this field would greatly benefit from the availability of new material systems with similar richness of physical phenomena, but with fewer chemical and structural complications in comparison to oxides. Using scanning tunneling microscopy and spectroscopy, we show that such a system can be realized on a silicon platform. Adsorption of one-third monolayer of Sn atoms on a Si(111) surface produces a triangular surface lattice with half-filled dangling bond orbitals. Modulation hole-doping of these dangling bonds unveils clear hallmarks of Mott physics, such as spectral weight transfer and the formation of quasi-particle states at the Fermi level, well-defined Fermi contour segments, and a sharp singularity in the density of states. These observations are remarkably similar to those made in complex oxide materials, including high-temperature superconductors, but highly extraordinary within the realm of conventional sp-bonded semiconductor materials. It suggests that exotic quantum matter phases can be realized and engineered on silicon-based materials platforms.

cond-mat.mes-hall↗

arXiv2016

Numerical evidence of fluctuating stripes in the normal state of high-Tc cuprate superconductors

Upon doping, Mott insulators often exhibit symmetry breaking where charge carriers and their spins organize into patterns known as stripes. For high-Tc superconducting cuprates, stripes are widely suspected to exist in a fluctuating form. Here, we use numerically exact determinant quantum Monte Carlo calculations to demonstrate dynamical stripe correlations in the three-band Hubbard model, which represents the local electronic structure of the Cu-O plane. Our results, which are robust to varying parameters, cluster size, and boundary condition, strongly support the interpretation of a variety of experimental observations in terms of the physics of fluctuating stripes, including the hourglass magnetic dispersion and the Yamada plot of incommensurability vs. doping. These findings provide a novel perspective on the intertwined orders emerging from the cuprates' normal state.

cond-mat.str-el↗

arXiv2016

Non-rigid band shift and non-monotonic electronic structure changes upon doping in the normal state of the pnictide high temperature superconductor Ba2(Fe1-xCox)2As2

We report systematic Angle Resolved Photoemission (ARPES) experiments using different photon polarizations and experimental geometries and find that the doping evolution of the normal state of Ba(Fe1-xCox)2As2 deviates significantly from the predictions of a rigid band model. The data reveal a non-monotonic dependence upon doping of key quantities such as band filling, bandwidth of the electron pocket, and quasiparticle coherence. Our analysis suggests that the observed phenomenology and the inapplicability of the rigid band model in Co-doped Ba122 are due to electronic correlations, and not to either the size of the impurity potential, or self-energy effects due to impurity scattering. Our findings indicate that the effects of doping in pnictides are much more complicated than currently believed. More generally, they indicate that a deep understanding of the evolution of the electronic properties of the normal state, which requires an understanding of the doping process, remains elusive even for the 122 iron-pnictides, which are viewed as the least correlated of the high-TC unconventional superconductors.

cond-mat.supr-con↗

arXiv2016

Probing inter- and intrachain Zhang-Rice excitons in Li$_2$CuO$_2$ and determining their binding energy

Cuprate materials, like those hosting high temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago the Zhang-Rice singlet was proposed as a natural quasiparticle in hole-doped cuprates. The occurance and binding energy of this quasiparticle, consisting of a pair of bound holes with antiparallel spins on the same CuO$_4$ plaquette, depends on the local electronic interactions, which are fundamental quantities for understanding the physics of the cuprates. Here, we employ state-of-the-art Resonant Inelastic X-ray Scattering (RIXS) to probe the correlated physics of the CuO$_4$ plaquettes in the quasi-one dimensional chain cuprate Li$_2$CuO$_2$. By tuning the incoming photon energy to the O $K$-edge, we populate bound states related to the Zhang-Rice quasiparticles in the RIXS process. Both intra- and interchain Zhang-Rice singlets are observed and their occurrence is shown to depend on the nearest-neighbor spin-spin correlations, which are readily probed in this experiment. We also extract the binding energy of the Zhang-Rice singlet and identify the Zhang-Rice triplet excitation in the RIXS spectra.

cond-mat.str-el↗

arXiv2016

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón {\em et al.}, Phys. Rev. Lett. \textbf{112}, 106405 (2014)]. In this publication we show that the Constrained-Path Quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. We also study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional Density Matrix Renormalization Group and Determinant Quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild Fermion sign problems. We conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean field approximations.

cond-mat.str-el↗

arXiv2016

Ab initio Study of Cross-Interface Electron-Phonon Couplings in FeSe Thin Films on SrTiO$_3$ and BaTiO$_3$

We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO$_3$, BaTiO$_3$, and oxygen-vacant SrTiO$_3$ substrates, using ab initio methods. The calculated total electron-phonon coupling strength $λ=0.2\text{--}0.3$ cannot account for the high $T_c\sim 70$ K observed in these systems through the conventional phonon-mediated pairing mechanism. In all of these systems, however, we find that the coupling constant of a polar oxygen branch peaks at $\mathbf{q}=0$ with negligible coupling elsewhere, while the energy of this mode coincides with the offset energy of the replica bands measured recently by angle-resolved photoemission spectroscopy experiments. But the integrated coupling strength for this mode from our current calculations is still too small to produce the observed high $T_c$, even through the more efficient pairing mechanism provided by the forward scattering. We arrive at the same qualitative conclusion when considering a checkerboard antiferromagnetic configuration in the Fe layer. In light of the experimental observations of the replica band feature and the relatively high $T_c$ of FeSe monolayers on polar substrates, our results point towards a cooperative role for the electron-phonon interaction, where the cross-interface interaction acts in conjunction with a purely electronic interaction. We also discuss a few scenarios where the coupling strength obtained here may be enhanced.

cond-mat.supr-con↗

arXiv2015

Electron-lattice interactions strongly renormalize the charge transfer energy in the spin-chain cuprate Li$_2$CuO$_2$

Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is driven by the charge transfer energy $Δ$ between the cation and the ligand anions. The relative magnitudes of $U$ and $Δ$ determine which class a material belongs to, and subsequently the nature of its low-energy excitations. These energy scales are typically understood through the local chemistry of the active ions. Here we show that the situation is more complex in the low-dimensional charge transfer insulator Li$_\mathrm{2}$CuO$_\mathrm{2}$, where $Δ$ has a large non-electronic component. Combining resonant inelastic x-ray scattering with detailed modeling, we determine how the elementary lattice, charge, spin, and orbital excitations are entangled in this material. This results in a large lattice-driven renormalization of $Δ$, which significantly reshapes the fundamental electronic properties of Li$_\mathrm{2}$CuO$_\mathrm{2}$.

cond-mat.str-el↗

arXiv2015

Enhanced superconductivity due to forward scattering in FeSe thin films on SrTiO3 substrates

We study the consequences of an electron-phonon ($e$-$ph$) interaction that is strongly peaked in the forward scattering ($\mathbf{q} = 0$) direction in a two-dimensional superconductor using Migdal-Eliashberg theory. We find that strong forward scattering results in an enhanced $T_c$ that is linearly proportional to the strength of the dimensionless $e$-$ph$ coupling constant $λ_m$ in the weak coupling limit. This interaction also produces distinct replica bands in the single-particle spectral function, similar to those observed in recent angle-resolved photoemission experiments on FeSe monolayers on SrTiO$_3$ and BaTiO$_3$ substrates. By comparing our model to photoemission experiments, we infer an $e$-$ph$ coupling strength that can provide a significant portion of the observed high $T_c$ in these systems.

cond-mat.supr-con↗

arXiv2015

Direct observation of a Fermi liquid-like normal state in an iron-pnictide superconductor

There are two prerequisites for understanding high-temperature (high-T$_c$) superconductivity: identifying the pairing interaction and a correct description of the normal state from which superconductivity emerges. The nature of the normal state of iron-pnictide superconductors, and the role played by correlations arising from partially screened interactions, are still under debate. Here we show that the normal state of carefully annealed electron-doped BaFe$_{2-x}$Co$_{x}$As$_2$ at low temperatures has all the hallmark properties of a local Fermi liquid, with a more incoherent state emerging at elevated temperatures, an identification made possible using bulk-sensitive optical spectroscopy with high frequency and temperature resolution. The frequency dependent scattering rate extracted from the optical conductivity deviates from the expected scaling $M_{2}(ω,T)\propto(\hbarω)^{2}+(pπk_{B}T)^{2}$ with $p\approx$ 1.47 rather than $p$ = 2, indicative of the presence of residual elastic resonant scattering. Excellent agreement between the experimental results and theoretical modeling allows us to extract the characteristic Fermi liquid scale $T_{0}\approx$ 1700 K. Our results show that the electron-doped iron-pnictides should be regarded as weakly correlated Fermi liquids with a weak mass enhancement resulting from residual electron-electron scattering from thermally excited quasi-particles.

cond-mat.str-el↗

arXiv2015

Accelerated development of CuSbS2 thin film photovoltaic device prototypes

Development of alternative thin film photovoltaic technologies is an important research topic due to the potential for low-cost, large-scale fabrication of high-efficiency solar cells. Despite the large number of promising alternative absorbers and corresponding contacts, the rate of progress is limited by complications that arise during solar cell fabrication. One potential solution to this problem is the high-throughput combinatorial method, which has been extensively used for research and development of individual absorber and contact materials. Here, we demonstrate an accelerated approach to development of thin film photovoltaic device prototypes based on the novel CuSbS2 absorber, using the device architecture employed for CuInxGa(1-x)Se2 (CIGS). The newly developed three-stage, self-regulated CuSbS2 growth process enables the study of PV device performance trends as a function of phase purity, crystallographic orientation, layer thickness of the absorber, and numerous back contacts. This exploration results in initial CuSbS2 device prototypes with ~1% conversion efficiency; currently limited by low short-circuit current due to poor collection of photoexcited electrons, and a small open-circuit voltage due to a cliff-type conduction band offset at the CuSbS2/CdS interface (suggested by first-principles calculations). Overall, these results illustrate the potential of combinatorial methods to accelerate the development of thin film photovoltaic devices with novel absorbers.

cond-mat.mtrl-sci↗

arXiv2014

Testing the Monte Carlo - Mean Field approximation in the one-band Hubbard model

The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of short-range magnetic order above ordering temperatures, contrary to the crude finite-temperature Hartree-Fock approximation, which incorrectly predicts a Néel temperature $T_N$ that grows linearly with the Hubbard $U/t$. The effective model studied here contains quantum and classical degrees of freedom. It thus belongs to the "spin fermion" model family widely employed in other contexts. Using exact diagonalization, supplemented by the traveling cluster approximation, for the fermionic sector, and classical Monte Carlo for the classical fields, the Hubbard $U/t$ vs. temperature $T/t$ phase diagram is studied employing large three and two dimensional clusters. We demonstrate that the method is capable of capturing the formation of local moments in the normal state without long-range order, the non-monotonicity of $T_N$ with increasing $U/t$, the development of gaps and pseudogaps in the density of states, and the two-peak structure in the specific heat. Extensive comparisons with determinant quantum Monte Carlo results suggest that the present approach is qualitatively, and often quantitatively, accurate, particularly at intermediate and high temperatures. Finally, we study the Hubbard model including plaquette diagonal hopping (i.e. the $t-t^\prime$ Hubbard model) in two dimensions and show that our approach allows us to study low temperature properties where determinant quantum Monte Carlo fails due to the fermion sign problem. Future applications of this method include multi-orbital Hubbard models such as those needed for iron-based superconductors.

cond-mat.str-el↗

arXiv2013

Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition

We study a model for the metal-insulator (MI) transition in the rare-earth nickelates RNiO$_3$, based upon a negative charge transfer energy and coupling to a rock-salt like lattice distortion of the NiO$_6$ octahedra. Using exact diagonalization and the Hartree-Fock approximation we demonstrate that electrons couple strongly to these distortions. For small distortions the system is metallic, with ground state of predominantly $d^8\ligand$ character, where $\ligand$ denotes a ligand hole. For sufficiently large distortions ($δd_{\rm Ni-O} \sim 0.05 - 0.10Å$), however, a gap opens at the Fermi energy as the system enters a periodically distorted state alternating along the three crystallographic axes, with $(d^8\ligand^2)_{S=0}(d^8)_{S=1}$ character, where $S$ is the total spin. Thus the MI transition may be viewed as being driven by an internal volume "collapse" where the NiO$_6$ octahedra with two ligand holes shrink around their central Ni, while the remaining octahedra expand accordingly, resulting in the ($1/2,1/2,1/2$) superstructure observed in x-ray diffraction in the insulating phase. This insulating state is an example of a new type of charge ordering achieved without any actual movement of the charge.

cond-mat.str-el↗