174 citations · 769 across the 25 of their papers we have counts for
8 papers · 1 filter
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…
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…
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…
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…
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…
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…