Silvia Picozzi is responsible of NFFA theory branch.
She has experience in materials modeling (mostly simulations based on density functional theory, DFT) on a variety of systems, ranging from semiconductor interfaces to beyond-DFT approaches, from organic crystals to diluted magnetic semiconductors, from Heusler alloys to multiferroics and magnetoelectrics.
She has been mainly active in the field of cross-coupling phenomena, with simulations aimed at discovering and optimizing microscopic mechanisms at play in multifunctional materials.
We present the results of a photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES) study on high quality, epitaxial SrNbO3 thin films prepared in situ by pulsed laser deposition (PLD). We show that the Fermi surface is composed of three bands mainly due to t(2g) orbitals of Nb 4d, in analogy with the 3d-based perovskite systems. The bulk band dispersion for the conduction and valence states obtained by density functional theory (DFT) is generally consistent with the ARPES data. The small discrepancy in the bandwidth close to the Fermi level seems to result from the interplay of correlation effects and the presence of vacancies. The ARPES results are complemented by soft x-ray photoemission spectroscopy measurements in order to provide indications on the chemical states and the stoichiometry of the material.
From our users
Phys. Rev. B, 100, 174423, (2019)
Detecting antiferromagnetism in tetragonal Cr2O3 by electrical measurements
M. Asa, C. Autieri, C. Barone, C. Mauro, S. Picozzi, S. Pagano, and M. Cantoni
The tetragonal phase of chromium (III) oxide, although unstable in the bulk, can be synthesized in epitaxial heterostructures. Theoretical investigation by density-functional theory predicts an antiferromagnetic ground state for this compound. We demonstrate experimentally antiferromagnetism up to 40 K in ultrathin films of t−Cr2O3 by electrical measurements exploiting interface effect within a neighboring ultrathin Pt layer. We show that magnetotransport in Pt is affected by both spin-Hall magnetoresistance and magnetic proximity effect while we exclude any role of magnetism for the low-temperature resistance anomaly observed in Pt.
Phys. Rev. B, 99, 214427, (2019)
Possible emergence of a skyrmion phase in ferroelectric GaMo4S8
H. Zhang, J. Chen, P. Barone, K. Yamauchi, S. Dong, and S. Picozzi
Polar lacunar spinels, such as GaV4S8 and GaV4Se8, were proposed to host skyrmion phases under magnetic field. In this work, we put forward, as a candidate for Néel-type skyrmion lattice, the isostructural GaMo4S8, which is systematically studied via both first-principles calculations and Monte Carlo simulations of a model Hamiltonian. Electric polarization, driven by the Jahn-Teller distortion, is predicted to arise in GaMo4S8, showing a comparable size but an opposite sign with respect to that evaluated in V-based counterparts and explained in terms of different electron counting arguments and resulting distortions. Interestingly, a larger spin-orbit coupling of 4d orbitals with respect to 3d orbitals in vanadium spinels leads to stronger Dzyaloshinskii-Moriya interactions, which are beneficial to stabilize a cycloidal spin texture, as well as smaller-sized skyrmions (radius<10nm). Furthermore, the possibly large exchange anisotropy of GaMo4S8 may lead to a ferroelectric-ferromagnetic ground state as an alternative to the ferroelectric-skyrmionic one, thus calling for further experimental verification.
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NFFA is a Progetto Internazionale financed by MIUR through CNR
(Istituto Officina dei Materiali, Trieste) and Elettra-Sincrotrone Trieste
and managed by the Commissione NFFA chaired by Giorgio Rossi
(Università di Milano and IOM-CNR).