174 citations · 769 across the 25 of their papers we have counts for
25 papers
Single-Contact Problem in Atomically Flat Interfaces: a Simulation Approach
Rui Dong, Ahmed Uluca, Graham Cross +1
Understanding friction at single-asperity contacts is essential for bridging the gap between nanoscale structural superlubricity and realistic tribological systems dominated by Her…
Negative Differential Resistance and Ultra-High TMR in Altermagnetic Tunnel Junctions
Sajjan Sheoran, Luke Keenan, Declan Nell +1
Altermagnets can replace ferromagnets in tunnel junctions, yielding large tunneling magnetoresistance, ultrafast switching, and low-power functionality. While most studies explore…
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…
Ab-initio calculation of magnetic exchange interactions using the spin-spiral method in VASP: Self-consistent versus magnetic force theorem approaches
Umit Dogan Daglum, Maria Stamenova, Ersoy Sasioglu +1
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consisten…
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…
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…
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…
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…
Elucidating the Role of Stacking Faults in TlGaSe on its Thermoelectric Properties
Tigran Simonian, Ahin Roy, Akash Bajaj +5
Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe, a p-type semiconducting ternary chalcogenide. R…
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…
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…
Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions
William R. French, Christopher R. Iacovella, Ivan Rungger +3
We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate(BDT)-Au j…
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…
Time-dependent electron transport through a strongly correlated quantum dot: multiple-probe open boundary conditions approach
A. Pertsova, M. Stamenova, S. Sanvito
We present a time-dependent study of electron transport through a strongly correlated quantum dot. The time-dependent current is obtained with the multiple-probe battery method, wh…
Giant resistance change across the phase transition in spin crossover molecules
N. Baadji, S. Sanvito
The electronic origin of a large resistance change in nanoscale junctions incorporating spin crossover molecules is demonstrated theoretically by using a combination of density fun…
A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules
A. Filippetti, C. D. Pemmaraju, P. Delugas +3
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic…
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…
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
C. D. Pemmaraju, I. Rungger, X. Chen +2
The bias-dependent transport properties of short poly(G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first principles electronic transport methods. By usi…
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…
Simulating STM transport in alkanes from first principles
C. Toher, S. Sanvito
Simulations of scanning tunneling microscopy measurements for molecules on surfaces are traditionally based on a perturbative approach, most typically employing the Tersoff-Hamann…
Ab-initio methods for spin-transport at the nanoscale level
S. Sanvito
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of…
Fractional quantum conductance in carbon nanotubes
S. Sanvito, Y. -K. Kwon, D. Tománek +1
Using a scattering technique based on a parametrized linear combination of atomic orbitals Hamiltonian, we calculate the ballistic quantum conductance of multi-wall carbon nanotube…
Crossover between ballistic and diffusive regime of the spin-conductance and CPP-GMR in magnetic multilayered nanostructures
S. Sanvito, C. J. Lambert, J. H. Jefferson
We analyze the interplay between disorder and band structure in current perpendicular to the planes (CPP) giant magnetoresistance (GMR). We consider finite magnetic multilayers att…
Breakdown of the resistor model of CPP-GMR in magnetic multilayered nanostructures
S. Sanvito, C. J. Lambert, J. H. Jefferson
We study the effect on CPP GMR of changing the order of the layers in a multilayer. Using a tight-binding simple cubic two band model (s-d), magneto-transport properties are calcul…