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Helena M. Petrilli

Publications and source records attributed to Helena M. Petrilli.

4 recordsLinked to original sources

Disorder-induced chirality in superconductor-ferromagnet heterostructures revealed by neutron scattering and multiscale modeling

Chirality in superconductor-ferromagnet hybrids strongly influences phenomena such as the observable signatures of long-range triplet superconductivity, but its microscopic origin in nominally centrosymmetric ferromagnets is still unclear. Here, we combine structural characterization, polarization-analyzed grazing-incidence small-angle neutron scattering (PA-GISANS), first-principles calculations, and deep-learning-assisted multiscale modeling to study FePd and Nb/FePd heterostructures. Experimentally, we observe partial L1$_0$ order, atomic intermixing, anti-phase boundaries, and a depth-dependent defect gradient across the FePd layer, together with a finite net magnetic chirality at room temperature. The GISANS asymmetry indicates that the main chiral contribution lies in-plane, with an additional out-of-plane component associated with depth-dependent magnetic inhomogeneity. Theoretically, we show that chemical disorder in FePd, especially when combined with a compositional gradient, produces finite Dzyaloshinskii-Moriya interactions and stabilizes chiral finite-$\mathbf{q}$ magnetic modulations with mixed Bloch-Néel character. In the mesoscopic model, the resulting in-plane modulation length approaches the experimentally observed range. These results identify disorder and compositional gradients as intrinsic microscopic sources of net chirality in FePd-based films, showing that the observed chirality does not arise only from interface effects.

cond-mat.mtrl-sci↗

Ge-based Clinopyroxene series: first principles and experimental local probe study

The structural and electronic properties of the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$ clinopyroxene systems have been investigated by means of perturbed angular correlation (PAC) measurements, performed at ISOLDE, combined with $ab-initio$ electronic structure calculations within the density functional theory (DFT) framework. The partial density of states (PDOS) of the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$ stable compounds has been determined, and it has been observed that the requirement of including an on-site Hubbard-$U$ potential was necessary in order to describe the highly correlated Mn $3d$-states. By considering $U_{eff}$=4 eV, we obtained a band gap width of 1.82 eV and 1.70 eV, for the CaMnGe$_2$O$_6$ and SrMnGe$_2$O$_6$, respectively. Combining electric field gradient (EFG) first principles calculations, using a supercell scheme, with experimental PAC results, we were able to infer that the Cd probe can replace either the $A$ (Ca, Sr) or the Mn sites in the crystalline structures. We also showed that Cd substitution is expected to lead to a reduction in the width of the band gap in these systems, evidencing opportunities for potential band-gap engineering.

cond-mat.mtrl-sci↗

Hyperfine interactions in silicon quantum dots

We present an all-electron calculation of the hyperfine parameters for conduction electrons in Si, showing that: (i) all parameters scale linearly with the spin density at a $^{29}$Si site; (ii) the isotropic term is over 30 times larger than the anisotropic part; (iii) conduction electron charge density at a Si nucleus is consistent with experimental estimates; (iv) Overhauser fields in natural Si quantum dots (QDs) are two orders of magnitude smaller than in GaAs QDs. This reinforces the outstanding performance of Si in keeping spin coherence and opens access to reliable quantitative information aiming at spintronic applications.

cond-mat.mes-hall↗

Molecular Mechanism for Nitrogen fixation: first steps

N2 association to the FeMo-cofactor of nitrogenase, including the recently identified central N ligand, has been investigated using first-principles electronic structure calculations. The oxidation state of the resting state of the cofactor and its electronic structure has been identified. A single proton is added to the sulfur bridges following each electron transfer to the cofactor. During N2 association, the cofactor undergoes large rearrangements resulting in opening the central Fe-cage of the cofactor. N2 binds axially while the bond of the bridging SH group breaks. It is then able to insert between the two Fe sites in a bridged configuration.

physics.bio-ph↗