Browsing School of Physics by Author "Sanvito, Stefano"
Now showing items 21-40 of 77
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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 ... -
Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics
Sanvito, Stefano; Lunghi, Alessandro (Elsevier BV, 2019)The realisation of quantum computers based on molecular electronic spins requires the design of qubits with very long coherence times, . Dephasing can proceed over several different microscopic pathways, active at the same ... -
Electronic structure of metal quinoline molecules from G0W0 calculations
Sanvito, Stefano; Droghetti, Andrea (2014)The photoemission spectra of four different metal quinoline molecules, namely, the prototypical tris(8-hydroxyquinolinato)-aluminum(III) (Alq3) complex and the related compounds Gaq3,Inq3, and tris-(9-hydroxyphenalen-1oa ... -
Enhancing the electronic dimensionality of hybrid organic-inorganic frameworks by hydrogen bonded molecular cations
Sanvito, Stefano; El-Mellouhi, Fedwa; Madjet, Mohamed E.; Berdiyorov, Golibjon R.; Bentria, El Tayeb; Rashkeev, Sergey N.; Kais, Sabre; Akinlolu, Akande; Motta, Carlo; Alharbi, Fahhad H. (2019)Transition-metal oxides with pyroxene structure, such as alkali-metal metavanadates, are known for their good chemical stability and have been used accordingly in many applications. In this work, we explore the possibility ... -
Fe- and Co-based magnetic tunnel junctions with AlN and ZnO spacers
Sanvito, Stefano (2022)AlN and ZnO, two wide band-gap semiconductors extensively used in the display industry, crystallize in the wurtzite structure, which can favor the formation of epitaxial interfaces to close-packed common ferromagnets. Here ... -
First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization
Sanvito, Stefano; Zhang, Chunmei; Nie, Yihan; Du, Aijun (2019)Inspired by recent experiments on the successful fabrication of monolayer Janus transition-metal dichalcogenides [Lu, A.-Y.; Nat. Nanotechnol. 2017, 12, (8), 744 and ferromagnetic VSe2 [Bonilla, M.; Nat. Nanotechnol. 2018, ... -
First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide
Sanvito, Stefano (2021)Polar half-metals, possessing both polarity and half-metallicity, may have potential as media in novel spintronic quantum devices, but they have never been reported in the two-dimensional (2D) form. By combining the particle ... -
Fundamental gap of molecular crystals via constrained density functional theory
Sanvito, Stefano; Droghetti, Andrea (2016)The energy gap of a molecular crystal is one of the most important properties since it determines the crystal charge transport when the material is utilized in electronic devices. This is, however, a quantity difficult ... -
Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
Sanvito, Stefano; Droghetti, Andrea (2013)Spin-crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable ... -
High-Performance Spin Filters Based on 1,2,4,5-Tetrahydroxybenzene Molecules Attached to Bulk Nickel Electrodes
Sanvito, Stefano (2021)Achieving highly spin-polarized current at the nanoscale is of paramount importance in molecular spintronics. Using a self-consistent ab initio approach that combines the nonequilibrium Green’s function formalism with spin ... -
High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
Sanvito, Stefano (2021)Vertically stacked van der Waals heterostructures made of two-dimensional compounds are almost an infinite playground for the fabrication of nano-engineered materials for the most diverse applications. Unfortunately, ... -
How do phonons relax molecular spins?
Sanvito, Stefano; Lunghi, Alessandro (American Association for the Advancement of Science (AAAS), 2019)The coupling between electronic spins and lattice vibrations is fundamental for driving relaxation in magnetic materials. The debate over the nature of spin-phonon coupling dates back to the 1940s, but the role of spin-spin, ... -
Hydrogen-Intercalated 2D Magnetic Bilayer: Controlled Magnetic Phase Transition and Half-Metallicity via Ferroelectric Switching
Sanvito, Stefano (2022)Electrically controlled magnetism in two-dimensional (2D) multiferroics is highly desirable for both fundamental research and the future development of low-power nanodevices. Herein, inspired by the recently experimentally ... -
Impurity band magnetism in organic semiconductors
Sanvito, Stefano; Droghetti, Andrea (2019)Recent experiments and theoretical studies have proposed that spin-transport in organic semiconductors, in particular in Alq3, may occur in an impurity band. Here we model the electronic and magnetic properties of such ... -
Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts
Sanvito, Stefano; Zhang, Yanhui (American Physical Society (APS), 2019)The mechanical properties of heterophase interfaces are critically important for the behavior of graphenereinforced composites. In this work, the structure, adhesion, cleavage, and sliding of heterophase interfaces formed ... -
Interfacing 2D VS2 with Janus MoSSe: Antiferromagnetic electric polarization and charge transfer driven Half-metallicity
Sanvito, Stefano (2021)Half metallic 2D materials with 100% spin polarization at the fermi level can be applied to spintronics to enhance the device efficiency. We identified that the Janus MoSSe monolayer can induce halfmetallicity in the VS2 ... -
Interlayer dielectric function of a type-II van der Waals semiconductor: The HfS2/PtS2 heterobilayer
Sanvito, Stefano; Colibaba, Stefana Anais; Körbel, Sabine; Motta, Carlo; El-Mellouhi, Fedwa (American Physical Society (APS), 2019)Heterogeneous stacks of two-dimensional transition-metal dichalcogenides can be arranged so as to have a type-II band alignment, where the valence band maximum and the conduction band minimum are located on different layers. ... -
Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets
Sanvito, Stefano; Lunghi, Alessandro (2017) -
The Limit of Spin Lifetime in Solid-State Electronic Spins
Sanvito, Stefano; Lunghi, Alessandro (2020)The development of spin qubits for quantum technologies requires their protection from the main source of finite-temperature decoherence: atomic vibrations. Here we eliminate one of the main barriers to the progress in ... -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
Sanvito, Stefano; Patil, Urvesh; Domina, Michelangelo (2023)As the go-to method to solve the electronic structure problem, Kohn-Sham density functional theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several other key materials’ properties. ...