arXiv subjects

Alberto Debernardi

Publications and source records attributed to Alberto Debernardi.

14 recordsLinked to original sources

arXiv2026

Unlocking extreme doping and strain in epitaxial monocrystalline silicon

Hyperdoping, overcoming the solubility limit of dopants in a crystalline semiconductor, is a fertile method for the enhancement of the electrical, structural and optical devices' performances and for the exploration of exotic phases such as superconductivity. We demonstrate an unprecedented control on the dopant concentration and lattice deformation via nanosecond laser doping in epitaxial boron doped silicon, achieving record carrier concentrations (8 at.%) and lattice deformations (3 %). Probing the microscopical hyperdoping limitations, we show that the relevant mechanisms are caught by a simple combinatorial model, which quantitatively explains both the experimental carrier concentration and lattice deformation evolution. First principle calculations complete and support such simple model. Indeed, at the high doping levels now attainable, the maximum carrier concentration is inherently limited by the probability of two or three substitutional dopants occupying neighboring lattice sites, forming partially inactive complexes that we detail. This description is valid in the case of perfect layers with no crystallographic defects and a fully substitutional dopant occupation, highlighting the quality of the epitaxial layers realized.

cond-mat.mtrl-sci↗

arXiv2024

Hankel transforms of general monotone functions

We show that the Hankel transform of a general monotone function converges uniformly if and only if the limit function is bounded. To this end, we rely on an Abel-Olivier test for real-valued functions. Analogous results for cosine series are derived as well. We also show that our statements do not hold without the general monotonicity assumption in the case of cosine integrals and series.

math.CA↗

arXiv2023

Vapor phase epitaxy of antimonene-like nanocrystals on germanium by an MOCVD process

Synthetic two-dimensional (2D) mono-elemental crystals, namely X-enes, have recently emerged as a new frontier for atomically thin nanomaterials with on-demand properties. Among X-enes, antimonene, the \b{eta}-phase allotrope of antimony, is formed by atoms arranged in buckled hexagonal rings bearing a comparatively higher environmental stability with respect to other players of this kind. However, the exploitation of monolayer or few-layer antimonene and other 2D materials in novel opto-electronic devices is still hurdled by the lack of scalable processes. Here, we demonstrated the viability of a bottom-up process for the epitaxial growth of antimonene-like nanocrystals (ANCs), based on a Metal-Organic Chemical Vapor Deposition (MOCVD) process, assisted by gold nanoparticles (Au NPs) on commensurate (111)-terminated Ge surfaces. The growth mechanism was investigated by large- and local-area microstructural analysis, revealing that the etching of germanium, catalyzed by the Au NPs, led to the ANCs growth on the exposed Ge (111) planes. As a supportive picture, ab-initio calculations rationalized this epitaxial relationship in terms of compressively strained \b{eta}-phase ANCs. Our process could pave the way to the realization of large-area antimonene layers by a deposition process compatible with the current semiconductor manufacturing technology.

cond-mat.mtrl-sci↗

arXiv2019

Approximation of Hausdorff operators

Truncating the Fourier transform averaged by means of a generalized Hausdorff operator, we approximate the adjoint to that Hausdorff operator of the given function. We find the formulas for the rate of approximation in various metrics in terms of the parameter of truncation and the components of the Hausdorff operator. Explicit rates of approximation and comparison with approximate identities are given in the case of Lipschitz $α$ continuous functions.

math.CA↗

arXiv2019

Boas' problem for Hankel transforms

Norm equivalences between a function and its Hankel transform are studied both in the context of weighted Lebesgue spaces with power weights, and in Lorentz spaces. Boas'-type results involving real-valued general monotone functions are obtained. Corresponding results for the Fourier transform are also given.

math.CA↗

arXiv2019

Riesz bases of exponentials for convex polytopes with symmetric faces

We prove that for any convex polytope $\Omega \subset \mathbb{R}^d$ which is centrally symmetric and whose faces of all dimensions are also centrally symmetric, there exists a Riesz basis of exponential functions in the space $L^2(\Omega)$. The result is new in all dimensions $d$ greater than one.

math.CA↗

arXiv2015

$Ab$-$initio$ electronic structure, optical and magneto-optical properties of $MnGaAs$ digital ferromagnetic heterostructures

We report on a theoretical study of the electronic, optical and magneto-optical properties of digital ferromagnetic hetero-structures based on $Mn$ $δ$--doped $GaAs$. We consider different structures corresponding to $Mn$ contents within the range 12-50\% and we study how the system changes as a function of the doping concentration. Our first--principles approach includes the spin-orbit interaction in a fully relativistic pseudopotential scheme and the local fields effect in the description of the optical absorption. We show that $Mn$ $δ$-doped $GaAs$ shares many properties with the uniformly doped $Ga_{1-x}Mn_xAs$ system, i.e. half-metallicity, similar absorption spectra, and moderate Kerr rotation angles in the visible spectral region.

cond-mat.mtrl-sci↗

arXiv2013

Exploiting magnetic properties of Fe doping in zirconia

In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation we study the magnetization density and the magnetic interaction between Fe atoms. We also consider how this is affected by the presence of oxygen vacancies and compare our findings with models based on impurity band and carrier mediated magnetic interaction. Experimentally thin films (~ 20 nm) of ZrO2:Fe at high doping concentration are grown by atomic layer deposition. We provide experimental evidence that Fe is uniformly distributed in the ZrO2 by transmission electron microscopy and energy dispersive X-ray mapping, while X-ray diffraction evidences the presence of the fluorite crystal structure. Alternating gradient force magnetometer measurements show magnetic signal at room temperature, however with low magnetic moment per atom. Results from experimental measures and theoretical simulations are compared.

cond-mat.mtrl-sci↗

arXiv2013

The role of oxygen vacancies on the structure and the density of states of iron doped zirconia

In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is in the Fe3+ oxidation state and accordingly that the films are rich in oxygen vacancies (VO). VO favor the formation of the tetragonal phase in doped zirconia (ZrO2:Fe) and affect the density of state at the Fermi level as well as the local magnetization of Fe atoms. We also show that the Fe(2p) and Fe(3p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular the computed position of the Fe(3p) peak is strongly sensitive to the VO to Fe atoms ratio. A comparison of the theoretical and experimental Fe(3p) peak position suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO2:Fe constitutes a test case for the application of DFT on transition metals embedded in oxides. In ZrO2:Fe the inclusion of the Hubbard U correction significantly changes the electronic properties of the system. However the inclusion of this correction, at least for the value U = 3.3 eV chosen in the present work, worsen the agreement with the measured photo-emission valence band spectra.

cond-mat.mtrl-sci↗

arXiv2012

Pseudo-potentials based first-principles approach to the magneto-optical Kerr effect: from metals to the inclusion of local fields and excitonic effects

We propose a first-principles scheme for the description of the magneto-optical kerr effect within density functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the dielectric tensor, there is no formal justification to this choice. As a first steps, using as reference materials iron, cobalt and nickel we show that pseudo-potential based calculations give accurate predictions. Then we derive a formal expression for the full dielectric tensor in terms of the density-density correlation function. The derived equation is exact in systems with an electronic gap, with the possible exception of Chern insulators, and whenever the time reversal symmetry holds and can be used as a starting point for the inclusion of local fields and excitonic effects within time-dependent DFT for such systems. In case of metals instead we show that, starting from the density-density correlation function, the term which describes the anomalous Hall effect is neglected giving a wrong conductivity.

cond-mat.mtrl-sci↗

arXiv2012

Stabilization of tetragonal/cubic phase in Fe doped Zirconia grown by atomic layer deposition

Achieving high temperature ferromagnetism by doping transition metals thin films is seen as a viable approach to integrate spin-based elements in innovative spintronic devices. In this work we investigated the effect of Fe doping on structural properties of ZrO2 grown by atomic layer deposition (ALD) using Zr(TMHD)4 for Zr and Fe(TMHD)3 for Fe precursors and ozone as oxygen source. The temperature during the growth process was fixed at 350°C. The ALD process was tuned to obtain Fe doped ZrO2 films with uniform chemical composition, as seen by time of flight secondary ion mass spectrometry. The control of Fe content was effectively reached, by controlling the ALD precursor pulse ratio, as checked by X-ray photoemission spectroscopy (XPS) and spectroscopic ellipsometry. From XPS, Fe was found in Fe3+ chemical state, which maximizes the magnetization per atom. We also found, by grazing incidence X-ray diffraction, that the inclusion of Fe impurities in ZrO2 induces amorphization in thin ZrO2 films, while stabilizes the high temperature crystalline tetragonal/cubic phase after rapid thermal annealing at 600°C.

cond-mat.mtrl-sci↗

arXiv2011

Exchange-correlation effects in the monoclinic to tetragonal phase stabilization of Yttrium-doped ZrO2: a first-principles approach

We describe, within an ab-initio approach, the stabilization of the tetragonal phase vs. the monoclinic one in Yttrium-doped Zirconia. The process is believed to be influenced from different mechanisms. Indeed we show that there is a delicate balance between the change in electrostatic and kinetic energy and exchange-correlation effects. In the tetragonal phase the perturbation induced by doping is better screened at the price of sacrificing correlation energy. Our work opens the opportunity to use the same approach to predict the tetragonal phase stabilization of materials like Zirconia or Hafnia, with different and less characterized dopants.

cond-mat.mtrl-sci↗

arXiv1994

Anharmonic decay of phonons in semiconductors from first-principles calculations

The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is obtained. Different competing two-phonon decay channels are compared and correlated with the density of final states.

cond-mat↗

arXiv1994

Third-order density-functional perturbation theory: a practical implementation with applications to anharmonic couplings in Si

We present a formulation of third-order density-functional perturbation theory which is manifestly invariant with respect to unitary transfomations within the occupied-states manifold and is particularly suitable for a practical implementation of the so called `2n+1' theorem. Our implementation is demonstrated with the calculation of the third-order anharmonic coupling coefficients for some high-simmetry phonons in Silicon.

cond-mat↗