Browsing School of Physics by Author "Sanvito, Stefano"
Now showing items 41-60 of 77
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Local inversion of the chemical environment representations
Sanvito, Stefano (2022)Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. ... -
Machine learning density functional theory for the Hubbard model
Sanvito, Stefano; Tiwari, Rajarshi (2019)The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is ... -
Machine-learning approach for quantified resolvability enhancement of low-dose STEM data
Sanvito, Stefano; Jones, Lewys (2023)High-resolution electron microscopy is achievable only when a high electron dose is employed, a practice that may cause damage to the specimen and, in general, affects the observation. This drawback sets some limitations ... -
Machine-learning semilocal density functional theory for many-body lattice models at zero and finite temperature
Tiwari, Rajarshi; Sanvito, Stefano (2021)We introduce a machine-learning density-functional-theory formalism for the spinless Hubbard model in one dimension at both zero and finite temperature. In the zero-temperature case this establishes a one-to-one ... -
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams
Rossignol, Hugo Alexandre; Sanvito, Stefano; Minotakis, Michael; Cobelli, Matteo (Journal of Chemical Information and Modeling, 2024-01-25)In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab initio calculations covering a wide range of compositions and structures. These are essential to building ... -
MgN: a new promising material for spintronic applications
Sanvito, Stefano; Droghetti, Andrea (2009)We present rocksalt MgN as a d 0 magnet with potential for spintronics applications. Our density-functional theory calculations demonstrate that rocksalt MgN is at the verge of half-metallicity, with an electronic ... -
Multiple spin?phonon relaxation pathways in a Kramer single-ion magnet
Sanvito, Stefano; Lunghi, Alessandro (2020)We present a first-principles investigation of spin-phonon relaxation in a molecular crystal of Co2+ single-ion magnets. Our study combines electronic structure calculations with machine-learning force fields and unravels ... -
The nanoscale structure of the Pt-water double layer under bias revealed
Sanvito, Stefano (2021)Atomistic mass and charge distribution at electrified interfaces play a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its importance, the ... -
Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules.
O'Regan, David; Sanvito, Stefano (2020)We introduce neutral excitation density-functional theory (XDFT), a computationally light, generally applicable, first-principles technique for calculating neutral electronic excitations. The concept is to generalise ... -
Nontrivial spatial dependence of the spin torques in L10 FePt-based tunneling junctions
Sanvito, Stefano; Galante, Mario; Ellis, Matthew O.A. (2019)We present an ab initio study of the spin-transfer torque in Fe/MgO/FePt/Fe magnetic tunnel junctions. We consider an FePt film with a thickness up to six unit cells, either in direct contact with the MgO spacer or with ... -
On the conservation of the angular momentum in ultrafast spin dynamics
Sanvito, Stefano (2021)The total angular momentum of a close system is a conserved quantity, which should remain constant in time for any excitation experiment once the pumping signal has extinguished. Such conservation, however, is never satisfied ... -
Photovoltage from ferroelectric domain walls in BiFeO3
Sanvito, Stefano (2020)We calculate the component of the photovoltage in bismuth ferrite that is generated by ferroelectric domain walls, using first-principles methods, in order to compare its magnitude to the experimentally measured photovoltage. ... -
Polaronic distortion and vacancy-induced magnetism in MgO
Sanvito, Stefano; Droghetti, Andrea (2010)The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin ... -
Predicting d0 magnetism: Self-interaction correction scheme
Sanvito, Stefano; Droghetti, Andrea (2008)Predicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund?s coupling. Calculations based on density-functional theory and the local spin-density ... -
Predicting the Curie temperature of ferromagnets using machine learning
Sanvito, Stefano; Nelson, James (American Physical Society (APS), 2019)The magnetic properties of a material are determined by a subtle balance between the various interactions at play, a fact that makes the design of new magnets a daunting task. High-throughput electronic structure theory ... -
Prediction of the two-dimensional Janus ferrovalley material LaBrI
Sanvito, Stefano (2021)Two-dimensional (2D) ferrovalley materials, displaying coexistence of spontaneous spin and valley polarizations, have recently attracted significant attention due to their potential for applications in the fields of ... -
Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2
Sanvito, Stefano (2020)Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential ... -
Reactivity of transition-metal alloys to oxygen and sulfur
Tiwari, Rajarshi; Sanvito, Stefano (2021)Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the ... -
The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets
Sanvito, Stefano; Lunghi, Alessandro (2017) -
Role of longitudinal fluctuations in L10 FePt
Sanvito, Stefano; Ellis, Matthew O.A.; Galante, Mario (American Physical Society (APS), 2019)L10 FePt is a technologically important material for a range of novel data storage applications. In the ordered FePt structure the normally nonmagnetic Pt ion acquires a magnetic moment, which depends on the local field ...