66 citations · 131 across the 10 of their papers we have counts for
10 papers
ANT:UI: An interactive 3D tool for preparing ANT.Gaussian molecular junction geometries
A. Martinez-Garcia, J. J. Palacios, C. Sabater
ANT.UI is a Python graphical interface that automates the construction of molecular-junction geometries for NEGF-DFT quantum transport calculations. Through a real-time 3D viewer,…
Shift current with Gaussian basis sets general prescription for maximally-symmetric summations in the irreducible Brillouin zone
M. A. García-Blázquez, J. J. Esteve-Paredes, A. J. Uría +1
The bulk photovoltaic effect is an experimentally verified phenomenon by which a direct charge current is induced within a non-centrosymmetric material by light illumination. Calcu…
Non-equilibrium spin accumulation and magneto-conductance in chiral nanojunctions from density-functional group theory
M. A. García-Blázquez, W. Dednam, J. J. Palacios
It is theoretically well established that a spin-dependent electron transmission generally appears in chiral systems, even without magnetic components, as long as a strong spin-orb…
A group-theoretic approach to the origin of chirality-induced spin selectivity in non-magnetic molecular junctions
W. Dednam, M. A. García-Blázquez, Linda A. Zotti +4
Spin-orbit coupling gives rise to a range of spin-charge interconversion phenomena in non-magnetic systems where certain spatial symmetries are reduced or absent. Chirality-induced…
A theoretical approach for electron dynamics and ultrafast spectroscopy
Giovanni Cistaro, Mikhail Malakhov, Juan José Esteve-Paredes +5
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort…
Dynamic bonding influenced by the proximity of adatoms to one-atom high step edges
W. Dednam, S. Tewari, E. B. Lombardi +3
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomic…
Deep learning for disordered topological insulators through entanglement spectrum
Alejandro José Uría-Álvarez, Daniel Molpeceres-Mingo, Juan José Palacios
Calculation of topological invariants for crystalline systems is well understood in reciprocal space, allowing for the topological classification of a wide spectrum of materials. I…
Strain engineering of Schottky barriers in single- and few-layer MoS2 vertical devices
Jorge Quereda, Juan José Palacios, Nicolás Agräit +2
We study the effect of local strain in the electronic transport properties of vertical metal-atomically thin MoS2-metal structures. We use a conductive atomic force microscope tip…
Modeling contact formation between atomic-sized gold tips via molecular dynamics
W. Dednam, C. Sabater, M. A. Fernandez +3
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mec…
Anomalous Transport and Possible Phase Transition in Palladium Nanojunctions
Gavin D. Scott, Juan J. Palacios, Douglas Natelson
Many phenomena in condensed matter are thought to result from competition between different ordered phases. Palladium is a paramagnetic metal close to both ferromagnetism and super…