Browsing Physics (Scholarly Publications) by Author "Droghetti, Andrea"
Now showing items 1-15 of 15
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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 ... -
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 ... -
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 ... -
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 ... -
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 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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
Spin-dependent electronic structure of the Co/Al(OP)3 interface
Sanvito, Stefano; Droghetti, Andrea (2013)We have studied the spin-dependent electronic properties of the interface formed between epitaxial Co thin films deposited on Cu(001) and the experimental molecule tris-(9-oxidophenalenone)-aluminum(III) (Al(OP)3), created ... -
Vibron-assisted spin relaxation at a metal/organic interface
Sanvito, Stefano; Droghetti, Andrea (2015)Inspired by recent experiments for hybrid organic-ferromagnet interfaces, we propose a spin-relaxation mechanism which does not depend on either the spin-orbit or the hyperfine interaction. This takes place when a molecule ...