arXiv subjects

Véronique Brouet

Publications and source records attributed to Véronique Brouet.

9 recordsLinked to original sources

arXiv2025

Unfolding the kagome lattice to improve understanding of ARPES in CoSn

Metallic kagome lattices are attracting significant attention as they provide a platform to explore the interplay between topology and magnetism. Angle-resolved photoemission spectroscopy (ARPES) plays a key role in unraveling their electronic structure. However, the analysis is often challenging due to the presence of multiple bands near the Fermi level. Indeed, each orbital generates three bands in a kagome lattice due to its three sites motif, which soon becomes complicated if many orbitals are present. To address this complexity, using ARPES matrix elements can be highly beneficial. First, band symmetry can be determined through selection rules based on light polarization. We emphasize that, in kagome lattices, as in all multi-site lattices, symmetry of the Bloch state is not only determined by the orbital character but also by the relative phase between the three sublattices. Additionally, interference between the three sublattices leads to a strong modulation of ARPES intensity across neighboring Brillouin zones. We show how unfolded band calculations capture these modulations, helping with band identification. We apply these ideas to CoSn, whose simple structure retains the key features of a kagome lattice. Using polarization dependent ARPES in several Brillouin zones, we isolate the dispersion of each band and discuss novel correlation effects, selectively renormalizing the bands crossing the Fermi level and shifting the others.

cond-mat.str-el↗

arXiv2024

NMR study of the local magnetic order in the kagome Weyl semimetal Co$_3$Sn$_2$S$_2$

A magnetic Weyl semimetal presents the intriguing possibility of controlling topological properties through magnetic order. The kagome compound \CoSnS~has emerged as one of the most thoroughly characterized magnetic Weyl semimetals, yet the potential coexistence of a ferromagnetic state below $T_c$ = 172~K with a non-collinear antiferromagnetic phase or a glassy state remains unresolved. We employ $^{59}$Co NMR to gain a local perspective on the magnetic order. The magnetic and electric field gradient tensors at room temperature are determined by fitting the NMR spectra using evolutionary algorithms. Zero-field NMR measurements reveal that all Co sites are equivalent in the magnetic phase at low temperatures and up to 90~K. The local magnetic field follows in intensity the macroscopic magnetization as a function of temperature and is tilted from the c-axis by a few degrees toward the nearest triangle center. Above 90~K, a shoulder appears on the low-field side, which we attribute to a preferential tilting of the local field in one direction, breaking the equivalence between the three Co sites of the kagome structure. We rule out any coexistence with an in-plane antiferromagnetic phase and suggest instead that in-plane ferromagnetic-like moments appear above 90~K and play an increasing role in the magnetic order up to the magnetic transition.

cond-mat.str-el↗

arXiv2023

Band unfolding with a general transformation matrix: from code implementation to interpretation of photoemission spectra

Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band unfolding is also recognised in interpretation of angle-resolved photoemission spectroscopy (ARPES) measurements. We describe an extension of the fold2Bloch package by implementing an arbitrary transformation matrix used to establish a relation between primitive cell and supercell. This development allows us to overcome limitations of supercells constructed exclusively by scaling of primitive cell lattice vectors. It becomes possible to transform between primitive and conventional cells as well as include rotations. The fold2Bloch is publicaly available from a GitHub repository as a FORTRAN code. It interfaces with the all-electron full-potential WIEN2k and the pseudopotential VASP density functional theory packages. The fold2Bloch is supplemented by additional pre- and post-processing utilities that aid in generating k points in the supercell (such that they later fall onto a desired path in the primitive Brillouin zone after unfolding) and plotting the unfolded band structure. We selected Sr$_2$IrO$_4$ as an illustrative example and, for the first time, present its properly unfolded band structure in direct comparison with ARPES measurements. In addition, critical importance of the band unfolding for interpretation of SrIrO$_3$ ARPES data is illustrated and discussed as a perspective.

physics.comp-ph↗

arXiv2021

Origin of the different electronic structure of Rh- and Ru-doped Sr2IrO4

One way to induce insulator to metal transitions in the spin-orbit Mott insulator Sr2IrO4 is to substitute iridium with transition metals (Ru, Rh). However, this creates intriguing inhomogeneous metallic states, which cannot be described by a simple doping effect. We detail the electronic structure of the Ru-doped case with angle-resolved photoemission and show that, contrary to Rh, it cannot be connected to the undoped case by a rigid shift. We further identify bands below $E_F$ coexisting with the metallic ones that we assign to non-bonding Ir sites. We rationalize the differences between Rh and Ru by a different hybridization with oxygen, which mediates the coupling to Ir and sensitively affects the effective doping. We argue that the spin-orbit coupling does not control neither the charge transfer nor the transition threshold.

cond-mat.str-el↗

arXiv2020

Magnetization density distribution of Sr$_2$IrO$_4$: Deviation from a local $j_\text{eff}=1/2$ picture

$5d$ iridium oxides are of huge interest due to the potential for new quantum states driven by strong spin-orbit coupling. The strontium iridate Sr$_2$IrO$_4$ is particularly in the spotlight because of the so-called $j_\text{eff}=1/2$ state consisting of a quantum superposition of the three local $t_{2g}$ orbitals with -- in its most simple version -- nearly equal population, which stabilizes an unconventional Mott insulating state. Here, we report an anisotropic and aspherical magnetization density distribution measured by polarized neutron diffraction in a magnetic field up to 5~T at 4~K, which strongly deviates from a local \jeffHalf picture even when distortion-induced deviations from the equal weights of the orbital populations are taken into account. Once reconstructed by the maximum entropy method and multipole expansion model refinement, the magnetization density shows cross-shaped positive four lobes along the crystallographic tetragonal axes with a large spatial extent, showing that the $xy$ orbital contribution is dominant. The analogy to the superconducting copper oxide systems might then be weaker than commonly thought.

cond-mat.str-el↗

arXiv2019

ARPES study of orbital characters, symmetry breakings and pseudogaps in doped and pure Sr2IrO4

Sr2IrO4 is characterized by a large spin-orbit coupling, which gives rise to bands with strongly entangled spin and orbital characters, called J=1/2 and J=3/2. We use light-polarization dependent ARPES to study directly the orbital character of these bands and fully map out their dispersion. We observe bands in very good agreement with our cluster dynamical mean-field theory calculations. We show that the J=1/2 band, the closest to the Fermi level Ef, is dominated by dxz character along kx and dyz along ky. This is actually in agreement with an isotropic J=1/2 character on average, but this large orbital dependence in k-space was mostly overlooked before. It gives rise to strong modulations of the ARPES intensity that we explain and carefully take into account to compare dispersions in equivalent directions of the Brillouin zone. Although the latter dispersions look different at first, suggesting possible symmetry breakings, they are found essentially similar, once corrected for these intensity variations. In particular, the pseudogap-like features close to the $X$ point appearing in the nearly metallic 15% Rh-doped Sr2IrO4 strongly depend on experimental conditions. We reveal that there is nevertheless an energy scale of 30meV below which spectral weight is suppressed, independent of the experimental conditions, which gives a reliable basis to analyze this behavior. We suggest it is caused by disorder.

cond-mat.str-el↗

arXiv2018

Formation of an incoherent metallic state in Rh-doped Sr$_2$IrO$_4$

Sr$_2$IrO$_4$ is the archetype of the spin-orbit Mott insulator, but the nature of the metallic states that may emerge from this type of insulator is still not very well known. We study with angle-resolved photoemission the insulator-to-metal transition observed in Sr$_2$Ir$_{1-x}$Rh$_x$O$_4$ when Ir is substituted by Rh (0.02 < $x$ < 0.35). The originality of the Rh doping is that Ir and Rh, which are formally isovalent, adopt different charge states, a rather unusual and inhomogeneous situation. We show that the evolution to the metallic state can be essentially understood as a shift of the Fermi level into the lower Hubbard band of Sr$_2$IrO$_4$. The Mott gap appears quite insensitive to the introduction of up to $\sim$20\% holes in this band. The metallic phase, which forms for $x$ > 0.07, is not a Fermi liquid. It is characterized by the absence of quasiparticles, unrenormalized band dispersion compared to calculations and an $\sim$30-meV pseudo-gap on the entire Fermi surface.

cond-mat.str-el↗

arXiv2018

Non-local Coulomb correlations in pure and electron-doped ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$: spectral functions, Fermi surface and pseudogap-like spectral weight distributions from oriented cluster dynamical mean field theory

We address the role of non-local Coulomb correlations and short-range magnetic fluctuations in the high-temperature phase of Sr$_2$IrO$_4$ within state-of-the-art spectroscopic and first-principles theoretical methods. Introducing a novel cluster dynamical mean field scheme, we compute momentum-resolved spectral functions, which we find to be in excellent agreement with angle-resolved photoemission spectra. We show that while short-range antiferromagnetic fluctuations are crucial to account for the electronic properties of the material even in the high-temperature paramagnetic phase, long-range magnetic order is not a necessary ingredient of the insulating state. Upon doping, an exotic metallic state is generated, exhibiting cuprate-like pseudo-gap spectral properties, for which we propose a surprisingly simple theoretical mechanism.

cond-mat.str-el↗

arXiv2017

Time-reversal symmetry breaking hidden order in Sr$_2$(Ir,Rh)O$_4$

Layered 5$d$ transition iridium oxides, Sr$_2$(Ir,Rh)O$_4$, are described as unconventional Mott insulators with strong spin-orbit coupling. The undoped compound, Sr$_2$IrO$_4$, is a nearly ideal two-dimensional pseudospin-$1/2$ Heisenberg antiferromagnet, similarly to the insulating parent compound of high-temperature superconducting copper oxides. Using polarized neutron diffraction, we here report a hidden magnetic order in pure and doped Sr$_2$(Ir,Rh)O$_4$, distinct from the usual antiferromagnetic pseudo-spin ordering. We find that time-reversal symmetry is broken while the lattice translation invariance is preserved in the hidden order phase. The onset temperature matches that of the odd-parity hidden order recently highlighted using optical second harmonic generation experiments. The novel magnetic order and broken symmetries can be explained by the loop-current model, previously predicted for the copper oxide superconductors.

cond-mat.str-el↗