activity
20092026
most citedAssessment of density functional theory for iron(II) molecules across the spin-crossover transition

125 citations · 236 across the 13 of their papers we have counts for

collaborators

13 papers

cond-mat.mtrl-sci2026

Charge and spin photogalvanic effects in the p-wave magnet NiI2

Giuseppe Cuono, Srdjan Stavric, Javier Sivianes Castano +4

NiI2 is an exotic van der Waals material in which a noncollinear spin spiral breaks spatial inversion symmetry without sizeable structural distortion, generating improper ferroelec…

cond-mat.str-el2025

A non-equilibrium quantum transport framework for spintronic devices with dynamical correlations

Declan Nell, Milos Radonjic, Ivan Rungger +3

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias…

cond-mat.str-el2025

Non-equilibrium correlation effects in spin transport through the 2D ferromagnet FeGeTe

Declan Nell, Stefano Sanvito, Andrea Droghetti

Understanding non-equilibrium spin transport through 2D ferromagnets is a theoretical challenge, as correlations produce a complex electronic structure with coexisting itinerant an…

cond-mat.mtrl-sci2025

Spin-dependent transport in FeGaTe and FeGeTe (=3-5) van der Waals ferromagnets for magnetic tunnel junctions

Anita Halder, Declan Nell, Akash Bajaj +2

We present a systematic first-principles investigation of linear-response spin-dependent quantum transport in the van der Waals ferromagnets FeGeTe, FeGeTe, FeG…

cond-mat.other2025

Light-driven modulation of proximity-enhanced functionalities in hybrid nano-scale systems

Mattia Benini, Umut Parlak, Sophie Bork +11

Advancing quantum information and communication technology (qICT) requires smaller and faster components with actively controllable functionalities. This work presents a novel stra…

cond-mat.mtrl-sci2025

Collapse of the standard ferromagnetic domain structure in hybrid Co/Molecule bilayers

Mattia Benini, Andrei Shumilin, Rajib Kumar Rakshit +16

We show that, upon the chemisorption of organic molecules, Co thin films display a number of unique magnetic properties, including the giant magnetic hardening and the violation of…

cond-mat.str-el2024

Effect of dynamical electron correlations on the tunnelling magnetoresistance of Fe/MgO/Fe(001) junctions

Declan Nell, Stefano Sanvito, Ivan Rungger +1

We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transp…

cond-mat.mtrl-sci2024

Half-metallic transport and spin-polarized tunneling through the van der Waals ferromagnet FeGeTe

Anita Halder, Declan Nell, Antik Sihi +3

The recent emergence of van der Waals (vdW) ferromagnets has opened new opportunities for designing spintronic devices. We theoretically investigate the coherent spin-dependent tra…

cond-mat.mtrl-sci2024

Radical-Induced Changes in Transition Metal Interfacial Magnetic Properties: A Blatter Derivative on Polycrystalline Cobalt

Ewa Malgorzata Nowik-Boltyk, Tobias Junghoefer, Erika Giangrisostomi +5

In this work, we study the cobalt radical interface obtained by depositing a monolayer of a derivative of the Blatter radical on polycrystalline cobalt. By examining the occupied a…

cond-mat.mes-hall2024

Ab-initio transport theory for the intrinsic spin Hall effect applied to 5 metals

Akash Bajaj, Reena Gupta, Ilya V. Tokatly +2

We describe how the spin Hall effect (SHE) can be studied from ab-initio by combining density functional theory with the non-equilibrium Green's functions technique for quantum tra…

cond-mat.mtrl-sci2012★ 125 cited

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

A. Droghetti, D. Alfè, S. Sanvito

Octahedral Fe molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of d…

cond-mat.mes-hall2011★ 82 cited

Electric field control of valence tautomeric interconversion in Cobalt dioxolene

Andrea Droghetti, Stefano Sanvito

We demonstrate that the critical temperature for valence tautomeric interconversion in Cobalt dioxolene complexes can be significantly changed when a static electric field is appli…

cond-mat.mtrl-sci2009★ 29 cited

MgN: a new promising material for spintronic applications

A. Droghetti, N. Baadji, S. Sanvito

Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong cor…