arXiv subjects

F. Bernardini

Publications and source records attributed to F. Bernardini.

At least 19 recordsLinked to original sources

arXiv2025

Pressure and doping effects on the electronic structure and magnetism of the single-layer nickelate La$_2$NiO$_4$

La$_2$NiO$_4$ is a prototypical member of the Ruddlesden-Popper nickelate series that offers a valuable reference point for elucidating the key ingredients behind the intriguing properties of these systems. However, the structural and electronic properties of La$_2$NiO$_4$ under pressure and doping remain surprisingly underexplored. Here, we investigate these properties using density-functional-theory calculations. We find that its tetragonal $I4/mmm$ structure can be stabilized, not only under pressure, but also at ambient pressure via the partial substitution of La with Ba. In both cases, we find a pronounced magnetostructural interplay that manifests, in particular, as anomalies in the lattice-parameter evolution with composition, deviating from Vegard's law. Moreover, we show that the combined effects of Ba substitution and pressure leads to qualitative changes in the electronic structure towards the formal $d^{7.5}$ configuration of the superconducting bilayer nickelates. Further, while La$_2$NiO$_4$ can undergo a insulator-metal transition with pressure retaining G-type antiferromagnetic order, La$_{1.5}$Ba$_{0.5}$NiO$_4$ exhibits metallic behavior with an enhanced competition between different magnetic states. Our results thus offer new insights into the interplay of structure, doping, and magnetism across the Ruddlesden-Popper nickelate series.

cond-mat.supr-con↗

arXiv2024

Capping effects on spin and charge excitations in parent and superconducting Nd1-xSrxNiO2

Superconductivity in infinite layer nickelates Nd1-xSrxNiO2 has so far been achieved only in thin films raising questions on the role of substrates and interfaces. Given the challenges associated with their synthesis it is imperative to identify their intrinsic properties. We use Resonant Inelastic X-ray Scattering (RIXS) to investigate the influence of the SrTiO3 capping layer on the excitations of Nd1-xSrxNiO2 (x = 0 and 0.2). Spin excitations are observed in parent and 20% doped Nd1-xSrxNiO2 regardless of capping, proving that magnetism is intrinsic to infinite-layer nickelates and appears in a significant fraction of their phase diagram. In parent and superconducting Nd1-xSrxNiO2, the spin excitations are slightly hardened in capped samples compared to the non-capped ones. Additionally, a weaker Ni - Nd charge transfer peak at ~ 0.6 eV suggests that the hybridization between Ni 3d and Nd 5d orbitals is reduced in capped samples. From our data, capping induces only minimal differences in Nd1-xSrxNiO2 and we phenomenologically discuss these differences based on the reconstruction of the SrTiO3 - NdNiO2 interface and other mechanisms such as crystalline disorder.

cond-mat.supr-con↗

arXiv2024

Ruddlesden-Popper and perovskite phases as a material platform for altermagnetism

The subclass of collinear antiferromagnets where spin Kramers degeneracy is broken -- resulting in ferromagnetic-like properties -- offers exciting new opportunities in magnetism and hence motivates the reasoned expansion of the material base for these so-called altermagnets. Here, we show that Ruddlesden-Popper and perovskite phases are generic hosts for altermagnetic behavior. Using first-principles calculations, we demonstrate altermagnetism in prototypical nickel-based systems such as La$_2$NiO$_4$ and identify additional candidates, including the superconducting La$_3$Ni$_3$O$_7$ and the multiferroic BiFeO$_3$. These materials span insulating, semiconducting, and metallic conduction types, with computed nonrelativistic spin splittings reaching up to 250~meV. Our analysis also reveals the presence of accidental nodes and distinct topologies in the spin-momentum texture at the Brillouin-zone boundary, suggesting a refined classification for altermagnetic materials beyond the $d$-wave or higher even-parity wave classes. In addition, we address formal inconsistencies in the traditional classification of magnetically ordered systems, proposing resolutions grounded in the altermagnetic framework, and point out the potential for altermagnetic behavior in systems beyond collinear antiferromagnets with perfectly compensated magnetization, broadening the scope for future exploration.

cond-mat.mtrl-sci↗

arXiv2023

Preempted phonon-mediated superconductivity in the infinite-layer nickelates

Nickelate superconductors are outstanding materials with intriguing analogies with the cuprates. These analogies suggest that their superconducting mechanism may be unconventional, although this fundamental question is currently under debate. Here, we scrutinize the role played by electronic correlations in enhancing the electron-phonon coupling in the infinite-layer nickelates and the extent to which this may promote superconductivity. Specifically, we use $ab$ $initio$ many-body perturbation theory to perform state-of-the-art $GW$ and Eliashberg-theory calculations. We find that the electron-phonon coupling is effectively enhanced compared to density-functional-theory calculations. This enhancement may lead to low-$T_c$ superconductivity in the parent compounds already. However, it remains marginal in the sense that it cannot explain the record $T_c$s obtained with doping. This circumstance implies that conventional superconductivity is preempted by another pairing mechanism in the infinite-layer nickelates.

cond-mat.supr-con↗

arXiv2023

Magnetic and structural properties of the iron silicide superconductor LaFeSiH

The magnetic and structural properties of the recently discovered pnictogen/chalcogen-free superconductor LaFeSiH ($T_c\simeq10$~K) have been investigated by $^{57}$Fe synchrotron M{\"o}ssbauer source (SMS) spectroscopy, x-ray and neutron powder diffraction and $^{29}$Si nuclear magnetic resonance spectroscopy (NMR). No sign of long range magnetic order or local moments has been detected in any of the measurements and LaFeSiH remains tetragonal down to 2 K. The activated temperature dependence of both the NMR Knight shift and the relaxation rate $1/T_1$ is analogous to that observed in strongly overdoped Fe-based superconductors. These results, together with the temperature-independent NMR linewidth, show that LaFeSiH is an homogeneous metal, far from any magnetic or nematic instability, and with similar Fermi surface properties as strongly overdoped iron pnictides. This raises the prospect of enhancing the $T_c$ of LaFeSiH by reducing its carrier concentration through appropriate chemical substitutions. Additional SMS spectroscopy measurements under hydrostatic pressure up to 18.8~GPa found no measurable hyperfine field.

cond-mat.supr-con↗

arXiv2022

Superconductivity in the crystallogenide LaFeSiO$_{1-δ}$ with squeezed FeSi layers

Pnictogens and chalcogens are both viable anions for promoting Fe-based superconductivity and intense research activity in the related families has established systematic correlation between the Fe-anion height and the superconducting critical temperature $T_c$, with an optimum Fe-anion height of $\sim$ 1.38 Å. Here, we report the discovery of superconductivity in a novel compound LaFeSiO$_{1-δ}$ that incorporates a crystallogen element, Si, and challenges the above picture: considering the strongly squeezed Fe-Si height of 0.94 Å, the superconducting transition at $T_{c}$ = 10 K is unusually high. In the normal state, the resistivity displays non-Fermi-liquid behavior while NMR experiments evidence weak antiferromagnetic fluctuations. According to first-principles calculations, the Fermi surface of this material is dominated by hole pockets without nesting properties, which explains the strongly suppressed tendency towards magnetic order and suggests that the emergence of superconductivity materializes in a distinct set-up, as compared to the standard $s_\pm$- and $d$-wave electron-pocket-based situations. These properties and its simple-to-implement synthesis make LaFeSiO$_{1-δ}$ a particularly promising platform to study the interplay between structure, electron correlations and superconductivity.

cond-mat.supr-con↗

arXiv2022

Geometric effects in the infinite-layer nickelates

Geometric effects in the infinite-layer nickelates $R$NiO$_2$ associated with the relative size of the $R$-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO$_2$ material to illustrate the impact of these effects. Compared to LaNiO$_2$, we find that the La $\to$ Y substitution is equivalent to a pressure of 19 GPa and that the presence of topotactic hydrogen can be precluded. However, the electronic structure of YNiO$_2$ departs from the cuprate-like picture due to an increase in both self-doping effect and $e_g$ hybridization. Furthermore, we find that geometric effects introduce a quantum critical point in the $R$NiO$_2$ series. This implies a $P4/mmm \leftrightarrow I4/mcm$ structural transformation associated to a $A_3^+$ normal mode, according to which the oxygen squares undergo an in-plane rotation around Ni that alternates along $c$. We find that such a $A_3^+$-mode instability has a generic character in the infinite-layer nickelates and can be tuned via either the effective $R$-site atom size or epitaxial strain.

cond-mat.supr-con↗

arXiv2022

Thin-film aspects of superconducting nickelates

The discovery of superconductivity in infinite-layer nickelates has attracted much attention due to their association to the high-$T_c$ cuprates. Cuprate superconductivity was first demonstrated in bulk samples and subsequently in thin films. In the nickelates, however, the situation has been reversed: although surging as a bulk phenomenon, nickelate superconductivity has only been reported in thin films so far. At the same time, the specifics of infinite-layer nickelates yield distinct interface and surface effects that determine their bulk vs thin-film behavior. In this paper, we provide an overview on these important aspects.

cond-mat.supr-con↗

arXiv2021

Single-layer T'-type nickelates: Ni$^{1+}$ is Ni$^{1+}$

The discovery of superconductivity in the infinite-layer nickelates has opened new perspectives in the context of quantum materials. We analyze, via first-principles calculations, the electronic properties of La$_2$NiO$_3$F -- the first single-layer T'-type nickelate -- and compare these properties with those of related nickelates and isostructural cuprates. We find that La$_2$NiO$_3$F is essentially a single-band system with a Fermi surface dominated by the Ni-3$d_{x^2-y^2}$ states with an exceptional 2D character. In addition, the hopping ratio is similar to that of the highest $T_c$ cuprates and there is a remarkable $e_g$ splitting together with a charge transfer energy of 3.6~eV. According to these descriptors, along with a comparison to Nd$_2$CuO$_4$, we thus indicate single-layer T'-type nickelates of this class as very promising analogs of cuprate-like physics while keeping distinct Ni$^{1+}$ features.

cond-mat.supr-con↗

arXiv2021

Nickelate superconductors: an ongoing dialog between theory and experiments

After decades of fundamental research, unconventional superconductivity has recently been demonstrated in rare-earth infinite-layer nickelates. The current view depicts these systems as a new category of superconducting materials, as they appear to be correlated metals with distinct multiband features in their phase diagram. Here, we provide an overview of the state of the art in this rapidly evolving topic.

cond-mat.supr-con↗

arXiv2020

X-ray and Radio Bursts from the Magnetar 1E1547.0-5408

We report on simultaneous radio and X-ray observations of the radio-emitting magnetar 1E1547.0-5408 on 2009 January 25 and February 3, with the 64-m Parkes radio telescope and the Chandra and XMM-Newton X-ray observatories. The magnetar was observed in a period of intense X-ray bursting activity and enhanced X-ray emission. We report here on the detection of two radio bursts from 1E1547.0-5408, reminiscent of Fast Radio Bursts (FRBs). One of the radio bursts was anticipated by ~1s (about half a rotation period of the pulsar) by a bright SGR-like X-ray burst, resulting in a F_radio/F_X ~ 10^-9. Radio pulsations were not detected during the observation showing the FRB-like radio bursts, while they were detected in the previous radio observation. We also found that the two radio bursts are neither aligned with the latter radio pulsations nor with the peak of the X-ray pulse profile (phase shift of ~0.2). Comparing the luminosity of these FRB-like bursts and those reported from SGR1935+2154, we find that the wide range in radio efficiency and/or luminosity of magnetar bursts in the Galaxy may bridge the gap between "ordinary" pulsar radio bursts and the extragalactic FRB phenomenon.

astro-ph.HE↗

arXiv2020

Stability and electronic properties of the LaNiO$_2$/SrTiO$_3$ interface

Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of this system and determine the corresponding electronic band structure. We find substantial changes compared to the bulk, in particular in relation to the 5$d$ orbital contributions to the low-energy physics which can be totally replaced by purely Ni-3$d$ flat bands. The $d^9$ configuration characteristic of cuprates can thus be supplemented by an extra interfacial ingredient destabilizing the normal non-superconducting state in these heterostructures.

cond-mat.supr-con↗

arXiv2020

Discovery of a 2.8 s pulsar in a 2 d orbit High-Mass X-ray Binary powering the Ultraluminous X-ray source ULX-7 in M51

We discovered 2.8 s pulsations in the X-ray emission of the ultraluminous X-ray source (ULX) M51 ULX-7 within the UNSEeN project, which was designed to hunt for new pulsating ULXs (PULXs) with XMM-Newton. The pulse shape is sinusoidal and large variations of its amplitude were observed even within single exposures (pulsed fraction from less than 5% to 20%). M51 ULX-7 is a variable source, generally observed at an X-ray luminosity between $10^{39}$ and $10^{40}$ erg s$^{-1}$, located in the outskirts of the spiral galaxy M51a at a distance of 8.6 Mpc. According to our analysis, the X-ray pulsar orbits in a 2-d binary with a projected semi-major axis $a_\mathrm{X} \sin i \simeq$ 28 lt-s. For a neutron star (NS) of 1.4 $M_{\odot}$, this implies a lower limit on the companion mass of 8 $M_{\odot}$, placing the system hosting M51 ULX-7 in the high-mass X-ray binary class. The barycentric pulse period decreased by $\simeq$0.4 ms in the 31 d spanned by our May -- June 2018 observations, corresponding to a spin-up rate $\dot{P} \simeq -1.5\times10^{-10}\text{s s}^{-1}$. In an archival 2005 XMM-Newton exposure, we measured a spin period of $\sim$3.3 s, indicating a secular spin-up of $\dot{P}_{\mathrm{sec}}\simeq -10^{-9}\text{ s s}^{-1}$, a value in the range of other known PULXs. Our findings suggest that the system consists of an OB giant and a moderately magnetic (dipole field component in the range $10^{12}$ G $\lesssim B_{\mathrm{dip}}\lesssim 10^{13}$G) accreting NS with weakly beamed emission ($1/12\lesssim b\lesssim1/4$).

astro-ph.HE↗

arXiv2020

Evidence of nodal superconductivity in LaFeSiH

Unconventional superconductivity has recently been discovered in the first iron-based superconducting silicide LaFeSiH. By using the complementary techniques of muon spin rotation, tunneling diode oscillator and density functional theory, we investigate the magnetic penetration depth and thereby the superconducting gap of this novel high-temperature superconductor. We find that the magnetic penetration depth displays a sub-$T^2$ behavior in the low-temperature regime below $T_c/3$, which evidences a nodal structure of the gap (or a gap with very deep minima). Even if the topology of the computed Fermi surface is compatible with the $s_\pm$-wave case with accidental nodes, its nesting and orbital-content features may eventually result in a $d$-wave state, more unusual for high-temperature superconductors of this class.

cond-mat.supr-con↗

arXiv2020

Magnetic competition in iron-based germanide and silicide superconductors

We address the ferromagnetic tendencies detrimental for superconductivity that are related to the substitution of the pnictogen As atom with Ge or Si, together with additional substitutions in the spacer layers in 122 and 1111 Fe-based superconductors. Intermediate compounds in which these substitutions are realized individually are studied within density functional theory. We thus single out the control of spacer ions as an effective way to handle such a ferromagnetism, and we also show that it is suppressed in YFe$_2$Ge$_2$ under pressure ---which then can be expected to enhance its superconductivity.

cond-mat.supr-con↗

arXiv2020

The Ultraluminous X-ray sources population of the galaxy NGC 7456

Ultraluminous X-ray sources (ULXs) are a class of accreting compact objects with X-ray luminosities above 1e39 erg/s. The ULX population counts several hundreds objects but only a minor fraction is well studied. Here we present a detailed analysis of all ULXs hosted in the galaxy NGC 7456. It was observed in X-rays only once in the past (in 2005) by XMM-Newton, but the observation was short and strongly affected by high background. In 2018, we obtained a new, deeper (~90 ks) XMM-Newton observation that allowed us to perform a detailed characterization of the ULXs hosted in the galaxy. ULX-1 and ULX-2, the two brightest objects (Lx~(6-10)e39 erg/s), have spectra that can be described by a two-thermal component model as often found in ULXs. ULX-1 shows also one order of magnitude in flux variability on short-term timescales (hundreds to thousand ks). The other sources (ULX-3 and ULX-4) show flux changes of at least an order of magnitude, and these objects may be candidate transient ULXs although longer X-ray monitoring or further studies are required to ascribe them to the ULX population. In addition, we found a previously undetected source that might be a new candidate ULX (labelled as ULX-5) with a luminosity of ~1e39 erg/s and hard power-law spectral shape, whose nature is still unclear and for which a background Active Galactic Nucleus cannot be excluded. We discuss the properties of all the ULXs in NGC 7456 within the framework of super-Eddington accretion onto stellar mass compact objects. Although no pulsations were detected, we cannot exclude that the sources host neutron stars.

astro-ph.HE↗

arXiv2019

Infinite-layer fluoro-nickelates as $d^9$ model materials

We study theoretically the fluoro-nickelate series $A$NiF$_2$ ($A=$ Li, Na, K, Rb, Cs) in the tetragonal $P4/mmm$ infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band structure of these unprecedented compounds. Thus, we predict these materials as model $d^9$ systems where the Ni$^{1+}$ oxidation is realized and the low-energy physics is completely determined by the Ni-3$d$ bands only. Fluoro-nickelates of this class thus offer an ideal platform for the study of intriguing physics that emerges out of the special $d^9$ electronic configuration, notably high-temperature unconventional superconductivity.

cond-mat.supr-con↗

arXiv2019

Magnetic penetration depth and $T_c$ in superconducting nickelates

We compute the nominal magnetic penetration depth of $R$NiO$_2$ ($R =$ La, Nd) from first principles calculations and discuss the results in relation to the superconducting $T_c$. We find a marked discrepancy with the well established phenomenology that correlates these two quantities in cuprates (Uemura plot). We also consider the 2D ultrathin limit and estimate the maximum attainable $T_c$ to be $\sim 180$ K according to the Nelson-Kosterliz universal relation between the superfluid density and the transition temperature.

cond-mat.supr-con↗