12k citations · 36.9k across the 34 of their papers we have counts for
33 papers
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik +5
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the…
Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
Irina V. Lebedeva, Alberto Garcia, Emilio Artacho +1
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. T…
Magnetic properties of {M} coordination clusters with different magnetic cores (M=Co, Mn)
Simona Achilli, Claire Besson, Xu He +3
We present a joint experimental and theoretical characterization of the magnetic properties of coordination clusters with an antiferromagnetic core of four magnetic ions. Two diffe…
Manipulation of Spin Transport in Graphene/Transition Metal Dichalcogenide Heterobilayers upon Twisting
Armando Pezo, Zeila Zanolli, Nils Wittemeier +4
Proximity effects are one of the pillars of exotic phenomena and technological applications of two dimensional materials. However, the interactions nature depends strongly on the m…
Spin Proximity Effects in Graphene/Topological Insulator Heterostructures
Kenan Song, David Soriano, Aron W. Cummings +3
Enhancing the spin-orbit interaction in graphene, via proximity effects with topological insulators, could create a novel 2D system that combines nontrivial spin textures with high…
Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS: electron doping and plasmons
J. A. Silva-Guillén, E. Canadell, P. Ordejón +2
Analysis of the band structure of TiS single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence…