arXiv subjects

Fabio Bernardini

Publications and source records attributed to Fabio Bernardini.

At least 19 recordsLinked to original sources

arXiv2026

Electron vs. hole doping in infinite-layer nickelates: electronic structure, magnetism and correlations

The observation of superconductivity in undoped infinite-layer nickelates $R$NiO$_2$ ($R$ = rare earth) challenges our current understanding and calls for a re-examination of the underlying electronic structure of this family of materials. In this context, it is particularly important to extend the investigation of $R$NiO$_2$ compounds from the intensively studied hole-doped regime to the almost unexplored electron-doped one. Here, we use a combination of density-functional theory and dynamical mean-field theory to study the evolution of the electronic structure of infinite-layer nickelates in these two doping regimes. We find a striking asymmetry in the self-doping of the Ni-$d_{x^2-y^2}$ band due to the $R(5d)$ states: while this effect is strongly suppressed upon hole doping, electron doping instead leads to an increase in the size of the $R(5d)$ electron pockets, but without effectively hole-doping the Ni-$d_{x^2-y^2}$ band. This asymmetry has an important impact on the magnetic response as antiferromagnetism is rapidly suppressed upon hole doping, whereas it remains the ground state upon electron doping. Despite these differences, electronic correlations on both sides of the phase diagram are dominated by the Ni $d_{x^2-y^2}$ orbital, suggesting that a single-band description may be appropriate for infinite-layer nickelates in both the electron- and hole-doped regimes.

cond-mat.str-el↗

arXiv2025

The Fundamental Lemma of Altermagnetism: Emergence of Alterferrimagnetism

Recent years have seen a proliferation in investigations on Altermagnetism due to its exciting prospects both from an applications perspective and theoretical standpoint. Traditionally, altermagnets are distinguished from collinear antiferromagnets using the central concept of halving subgroups within the spin space group formalism. In this work, we propose the Fundamental Lemma of Altermagnetism (FLAM) deriving the exact conditions required for the existence of altermagnetic phase in a magnetic material on the basis of site-symmetry groups and halving subgroups for a given crystallographic space group. The spin group formalism further clubs ferrimagnetism with ferromagnetism since the same-spin and opposite-spin sublattices lose their meaning in the presence of multiple magnetic species. As a consequence of FLAM, we further propose a class of fully compensated ferrimagnets, termed as Alterferrimagnets (AFiMs), which can show alternating momentum-dependent spin-polarized non-relativistic electronic bands within the first Brillouin zone. We show that alterferrimagnetism is a generalization of traditional collinear altermagnetism where multiple magnetic species are allowed to coexist forming fully compensated magnetic-sublattices, each with individual up-spin and down-spin sublattices.

cond-mat.mtrl-sci↗

arXiv2025

Highly efficient field-free switching by orbital Hall torque in a MoS2-based device operating at room temperature

Charge-to-spin and spin-to-charge conversion mechanisms in high spin-orbit materials are the new frontier of memory devices. They operate via spin-orbit torque (SOT) switching of a magnetic electrode, driven by an applied charge current. In this work, we propose a novel memory device based on the semiconducting two-dimensional centrosymmetric transition metal dichalcogenide (TMD) MoS2, that operates as a SOT device in the writing process and a spin valve in the reading process. We demonstrate that stable voltage states at room temperature can be deterministically controlled by a switching current density as low as 3.2x10^4 A/cm^2 even in zero field, owed to a tilted geometry and a differential voltage architecture. An applied field of 50-100 Oe can be used as a characterizing control parameter for the state switching. Ab initio calculations of spin Hall effect (SHE) and orbital Hall effect (OHE) point to the latter as the most likely responsible for the generation of the SOT in the magnetic electrode. The large value of OHC in bulk MoS2 makes our device competitive in terms of energetic efficiency and could be integrated in TMD heterostructures to design memory devices with multiple magnetization states for non-Boolean computation.

cond-mat.mes-hall↗

arXiv2023

Emergence of superconductivity in single-crystalline LaFeAsO under simultaneous Sm and P substitution

We report on the high-pressure growth, structural characterization, and investigation of the electronic properties of single-crystalline LaFeAsO co-substituted by Sm and P, in both its normal- and superconducting states. Here, the appearance of superconductivity is attributed to the inner chemical pressure induced by the smaller-size isovalent substituents. X-ray structural refinements show that the partial substitution of La by Sm and As by P in the parent LaFeAsO compound leads to a contraction in both the conducting Fe2(As,P)2 layers and the interlayer spacing. The main parameters of the superconducting state, including the critical temperature, the lower- and upper critical fields, as well as the coherence length, the penetration depth, and their anisotropy, were determined from magnetometry measurements on a single-crystalline La0.87Sm0.13FeAs0.91P0.09O sample. The critical current density (jc), as resulting from loops of magnetization hysteresis in the self-generated magnetic field, is 2 x 106 A/cm2 at 2 K. Overall, our findings illustrate a rare and interesting case of how superconductivity can be induced by co-substitution in the 1111 family. Such approach delineates new possibilities in the creation of superconductors by design, thus stimulating the exploration of related systems under multi-chemical pressure conditions.

cond-mat.supr-con↗

arXiv2022

Thermal transport in ultrathin Si nanowires: a first principles study

Phonon properties of small Si nanowires in [110] direction have been analyzed using density functional perturbation theory. Several samples with varying diameters ranging from 0.38 to 1.5 nm have been calculated. It is found that the frequency of optical phonons at the zone center tend to decrease with increasing size of the nanowire. Investigation of the phonon scattering rates has revealed very high values in the smallest sample which decrease with increasing nanowire size. A remarkable change in scattering rates is shown for increasing diameter from 0.53 and 0.78 nm to 0.86 nm. The higher phonon scattering could be attributed to an alignment of phonon modes at a specific frequency. Results of the thermal conductivity are lower with respect to bulk Si and are found between 15 and 102 W/mK. A trend of increasing thermal conductivity with increasing diameter can be observed. This effect is attributed to several changes in the phonon dispersion which are not necessarily correlated to the wire size. These explicit results have been compared to the thermal conductivity when boundary effect is approximated with Casimir scattering. The Casimir method substantially underestimates the results for explicit nanowires.

cond-mat.mtrl-sci↗

arXiv2020

Ab initio many-body GW correlations in the electronic structure of LaNiO$_2$

We present an ab initio $GW$ self-energy calculation of the electronic structure of LaNiO$_2$. With respect to density-functional theory we find that in $GW$ the La 4$f$ states undergo an important $+$2 eV upward shift from the Fermi level, while the O 2$p$ states are pulled down by $-$1.5 eV, thus reinforcing the charge-transfer character of this material. However, $GW$ many-body effects leave the $d$-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.

cond-mat.supr-con↗

arXiv2018

Evidence of the isoelectronic character of F doping in SmFeAsO(1-x)F(x): a first-principles investigation

We study the electronic structure of the SmFeAsO(1-x)F(x) alloy by means of first-principle calculations. We find that, contrary to common believe, F-doping does not change the charge balance between electrons and holes free-carriers in SmFeAsO(1-x)F(x). For energies within a narrow energy range across E_F, the effect of F-doping on the band structure dispersion is tiny in both the paramagnetic and stripe antiferromagnetic phase. The charge balance between the conducting FeAs-layer and the SmO(1-x)F(x) charge reservoir layer is not influenced by the compositional change. The additional charge carried by fluorine, with respect to the oxygen, is compensated by a change in the oxidation state of the Sm ion from 3+ to 2+. A comparison with the SmFe(1-x)Co(x)AsO system shows that such charge compensation by the Sm ion is not shared by donors substituting at the Fe site.

cond-mat.supr-con↗

arXiv2016

Unconventional disorder effects in correlated superconductors

The understanding of disorder has profoundly influenced the development of condensed matter physics, explaining such fundamental effects as, for example, the transition from ballistic to diffusive propagation, and the presence of quantized steps in the quantum Hall effect. For superconductors, the response to disorder reveals crucial information about the internal gap symmetries of the condensate, and thereby the pairing mechanism itself. The destruction of superconductivity by disorder is traditionally described by Abrikosov-Gor'kov (AG) theory, which however ignores spatial modulations and ceases to be valid when impurities interfere, and interactions become important. Here we study the effects of disorder on unconventional superconductors in the presence of correlations, and explore a completely different disorder paradigm dominated by strong deviations from standard AG theory due to generation of local bound states and cooperative impurity behavior driven by Coulomb interactions. Specifically we explain under which circumstances magnetic disorder acts as a strong poison destroying high-Tc superconductivity at the sub-1% level, and when non-magnetic disorder, counter-intuitively, hardly affects the unconventional superconducting state while concomitantly inducing an inhomogeneous full-volume magnetic phase. Recent experimental studies of Fe-based superconductors have discovered that such unusual disorder behavior seem to be indeed present in those systems.

cond-mat.supr-con↗

arXiv2001

Non-linear macroscopic polarization in III-V nitride alloys

We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly dependent on the alloy microscopic structure. The bowing is due to the different response of the bulk binaries to hydrostatic pressure, and to internal strain effects (bond alternation). Disorder effects are instead minor. Deviations from parabolicity (simple bowing) are of order 10 % in the most extreme case of AlInN alloy, much less at all other compositions. Piezoelectric polarization is also strongly non-linear. At variance with the spontaneous component, this behavior is independent of microscopic alloy structure or disorder effects, and due entirely to the non-linear strain dependence of the bulk piezoelectric response. It is thus possible to predict the piezoelectric polarization for any alloy composition using the piezoelectricity of the parent binaries.

cond-mat.mtrl-sci↗

arXiv2000

Proof of the thermodynamical stability of the E' center in SiO2

The E' center is a paradigmatic radiation-induced defect in SiO2 whose peculiar EPR and hyperfine activity has been known since over 40 years. This center has been traditionally identified with a distorted, positively-charged oxygen vacancy V_O+. However, no direct proof of the stability of this defect has ever been provided, so that its identification is still strongly incomplete. Here we prove directly that distorted V_O+ is metastable and that it satisfies the key requirements for its identification as E', such as thermal and optical response, and activation-deactivation mechanisms.

cond-mat.mtrl-sci↗

arXiv2000

Band offsets and stability of BeTe/ZnSe (100) heterojunctions

We present ab-initio studies of band offsets, formation energy, and stability of (100) heterojunctions between (Zn,Be)(Se,Te) zincblende compounds, and in particular of the lattice-matched BeTe/ZnSe interface. Equal band offsets are found at Be/Se and Zn/Te abrupt interfaces, as well as at mixed interfaces, in agreement with the established understanding of band offsets at isovalent heterojunctions. Thermodynamical arguments suggest that islands of non-nominal composition may form at the interface, causing offset variations over about 0.8 eV depending on growth conditions. Our findings reconcile recent experiments on BeTe/ZnSe with the accepted theoretical description.

cond-mat.mtrl-sci↗

arXiv1999

Spontaneous vs. piezoelectric polarization in III-V nitrides: conceptual aspects and practical consequences

Macroscopic polarization plays a major role in determining the optical and electrical properties of nitride nanostructures via polarization-induced built-in electrostatic fields. While currently fashionable, this field of endeavour is still by far in its early infancy. Here we contribute some clarifications on the conceptual issues involved in determining built-in fields in III-V nitride nanostructures, sorting out in particular the roles of spontaneous and piezoelectric polarization.

cond-mat.mtrl-sci↗

arXiv1999

Polarization fields in nitride nanostructures: ten points to think about

Macroscopic polarization, both of intrinsic and piezoelectric nature, is unusually strong in III-V nitrides, and the built in electric fields in the layers of nitride-based nanostructures, stemming from polarization changes at heterointerfaces, have a major impact on the properties of single and multiple quantum wells, high mobility transistors, and thin films. The concepts involved in the theory and applications of polarization in nitrides have encountered some resistance in the field. Here we discuss critically ten ``propositions'' aimed at clarifying the main controversial issues.

cond-mat.mtrl-sci↗

arXiv1999

Extrinsic levels, diffusion, and unusual incorporation mechanism of lithium in GaN

Results of a first-principles study of the Li impurity in GaN are presented. We find Li is a channel interstitial, with an onset for diffusion at T$\sim$ 600 K. Above this temperature, Li can transform to a Ga-substitutional acceptor by exothermic recombination with Ga vacancies. This process implies capture of at least one electron; therefore Li acts as an electron sink. Li$_{\rm Ga}$ is stable again interstitialcy, and has a shallow first ionization levels of 0.16 eV, and second ionization at 0.63 eV. Lattice locations and their temperature dependence are in close agreement with recent experiments.

cond-mat.mtrl-sci↗

arXiv1998

Theoretical evidence for the semi-insulating character of AlN

We present ab initio density-functional calculations for acceptors, donors, and native defects in aluminum nitride, showing that acceptors are deeper (Be ~ 0.25 eV, Mg_ 0.45 eV) and less soluble than in GaN; at further variance with GaN, both the extrinsic donors Si_Al and C_Al, and the native donor V_N (the anion vacancy) are found to be deep (about 1 to 3 eV below the conduction). We thus predict that doped AlN will generally turn out to be semi-insulating in the normally achieved Al-rich conditions, in agreement with the known doping difficulties of high-x AlGaN alloys.

cond-mat.mtrl-sci↗

arXiv1998

Electronic dielectric constants of insulators by the polarization method

We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO$_3$, and CaTiO$_3$. The predicted $\einf$'s agree well with those given by Density Functional Perturbation Theory (the reference theoretical treatment), and they are generally within less than 10 % of experiment.

cond-mat.mtrl-sci↗

arXiv1998

Polarization fields in nitride nanostructures: theory and practical implications

Huge built-in electric fields are predicted to exist in wurtzite III-V nitrides thin films and multilayers. Such fields originate from heterointerface discontinuities of the macroscopic bulk polarization of the nitrides. We discuss the theoretical background and the intriguing practical implications of polarization fields for nitride nanostructures.

cond-mat.mtrl-sci↗

arXiv1997

Macroscopic polarization and band offsets at nitride heterojunctions

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the macroscopic polarization of the constituent materials. Polarization fields forbid a standard evaluation of band offsets and formation energies: using new techniques, we find a large forward-backward asymmetry of the offset (0.2 eV for AlN/GaN (0001), 0.85 eV for GaN/AlN (0001)), and tiny interface formation energies.

cond-mat.mtrl-sci↗