Browsing School of Physics by Author "Sanvito, Stefano"
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The 2020 magnetism roadmap
Sanvito, Stefano (2020)Andreas Berger CICnanoGUNE BRTA Following the success and relevance of the 2014 and 2017 Magnetism Roadmap articles, this 2020 Magnetism Roadmap edition takes yet another timely look at newly relevant and highly active ... -
Ab initio transport across bismuth selenide surface barriers.
Sanvito, Stefano; Droghetti, Andrea (2014)We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results demonstrate ... -
Accelerated discovery of new magnets in the Heusler alloy family
Sanvito, Stefano; Venkatesan, Munuswamy (2017) -
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
Sanvito, Stefano; Droghetti, Andrea (2012)Octahedral Fe 2 + molecules are particularly interesting as they often exhibit a spin-crossover transi- tion. In spite of the many efforts aimed at assessing the performances of density functional theory for such ... -
Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2 (0001) surfaces
Sanvito, Stefano (2021)Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to better decipher the initial stage of surface reactions of ZrB2 exposed to ... -
Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields
Sanvito, Stefano; Patil, Urvesh; Domina, Michelangelo (2023)We introduce a compact cluster expansion method constructed over Jacobi and Legendre polynomials to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, ... -
Complex band structure with non-orthogonal basis set: analytical properties and implementation in the SIESTA code
Sanvito, Stefano (2022)The complex band structure (CBS), although not directly observable, determines many properties of a material where the periodicity is broken, such at surfaces, interfaces and defects. Furthermore, its knowledge helps in ... -
Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations
Sanvito, Stefano; Lunghi, Alessandro (2022)Having served as playground for fundamental studies on the physics of d and f electrons for almost a century, magnetic molecules are today becoming increasingly important for technological applications, such as magnetic ... -
Conservation of angular momentum in ultrafast spin dynamics
Sanvito, Stefano (2022)The total angular momentum of a closed system is a conserved quantity, which should remain constant in time for any excitation experiment once the pumping signal has been extinguished. Such conservation, however, is never ... -
Cr doping induced negative transverse magnetoresistance in C d3 A s2 thin films
Sanvito, Stefano; Tiwari, Rajarshi (2018) -
Data-driven enhancement of cubic phase stability in mixed-cation perovskites
Sanvito, Stefano (2021)Mixing cations has been a successful strategy in perovskite synthesis by solution-processing, delivering improvements in the thermodynamic stability as well as in the lattice parameter control. Unfortunately, the relation ... -
Data-driven time propagation of quantum systems with neural networks
Sanvito, Stefano (2022)We investigate the potential of supervised machine learning to propagate a quantum system in time. While Markovian dynamics can be learned easily, given a sufficient amount of data, non-Markovian systems are nontrivial and ... -
Data-driven time propagation of quantum systems with neural networks
Sanvito, Stefano (2022)We investigate the potential of supervised machine learning to propagate a quantum system in time. While Markovian dynamics can be learned easily, given a sufficient amount of data, non-Markovian systems are nontrivial and ... -
Dynamic spin filtering at the Co/Alq<inf>3</inf> interface mediated by weakly coupled second layer molecules
Sanvito, Stefano; Droghetti, Andrea (2016)Spin filtering at organic-metal interfaces is often determined by the details of the interaction between the organic molecules and the inorganic magnets used as electrodes. Here we demonstrate a spin-filtering mechanism ... -
Edge superconductivity in multilayer WT<inf>e2</inf>Josephson junction
Sanvito, Stefano (2020)WTe2, as a type-IIWeyl semimetal, has 2D Fermi arcs on the (001) surface in the bulk and 1D helical edge states in its monolayer. These features have recently attracted wide attention in condensed matter physics. However, ... -
Effect of a ferromagnetic STM cobalt tip on a single Co-phthalocyanine molecule adsorbed on a ferromagnetic substrate
Sanvito, Stefano (2021)The effect of a ferromagnetic scanning tunneling microscope (STM) cobalt tip on the electronic, magnetic and electronic transport properties of a Co-phthalocyanine (CoPc)/Co(111) junction has been investigated in the ... -
Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene
Sanvito, Stefano; Droghetti, Andrea (2011)We demonstrate that the critical temperature for valence tautomeric interconversion in cobalt dioxolene complexes can be significantly changed when a static electric field is applied to the molecule. This is achieved by ... -
Electron doping and magnetic moment formation in Nand C-doped MgO
Sanvito, Stefano; Droghetti, Andrea (2009)The formation of the magnetic moment in C- and N-doped MgO is the result of a delicate interplay between Hund?s coupling, hybridization, and Jahn?Teller distortion. The balance depends on a number of environmental variables ... -
Electron trapping by neutral pristine ferroelectric domain walls in BiFeO3
Sanvito, Stefano; Körbel, Sabine; Hlinka, Jirka (2018)First-principles calculations for pristine neutral ferroelectric domain walls in BiFeO3 reveal that excess electrons are selectively trapped by the domain walls, while holes are only weakly attracted. Such trapped excess ... -
Electronic and magnetic properties of the interface between metal-quinoline molecules and cobalt
Sanvito, Stefano; Droghetti, Andrea (2014)It was recently established that spin injection from a ferromagnetic metal into an organic semiconductor depends largely on the formation of hybrid interface states. Here we investigate whether the magnetic properties of ...