820 citations · 5.2k across the 50 of their papers we have counts for
10 papers · 1 filter
Few-layer antimonene electrical properties
Pablo Ares, Sahar Pakdel, Irene Palacio +10
Antimonene -- a single layer of antimony atoms -- and its few layer forms are among the latest additions to the 2D mono-elemental materials family. Numerous predictions and experim…
Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations
Maedeh Rassekh, Junjie He, Saber Farjami Shayesteh +1
wo-dimensional (2D) materials unique properties and their promising applications in post-silicon microelectronics have attracted significant attention in the past decade. Recently,…
Susbtrate-Induced Stabilization and Reconstruction of Zigzag Edges in Graphene Nanoislands on Ni(111)
A. Garcia-Lekue, M. Olle, D. Sanchez-Portal +4
We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as…
Quantum Transport in Metalporphyrins. An ab initio Green's function approach to nanosensors design
Ilya Yanov, Juan Jose Palacios, Glake Hill
An ab initio Green's function study of the electron transport properties of the selected metal-porphyrin complexes has been performed. Transmission spectra and current-voltage depe…
Coulomb blockade in electron transport through a C molecule from first principles
J. J. Palacios
We present results of spin-unrestricted first-principles quantum transport for a gated C molecule weakly contacted to Al electrodes, making emphasis on the role played by th…
Ballistic resistivity in aluminum nanocontacts
A. Hasmy, A. J. Perez-Jimenez, J. J. Palacios +5
One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches (or nanocontact…
Magnetic and orbital blocking in Ni nanocontacts
David Jacob, J. Fernández-Rossier, J. J. Palacios
We address the fundamental question of whether magneto-resistance (MR) of atomic-sized contacts of Nickel is very large because of the formation of a domain wall (DW) at the neck.…
Electronic transport and vibrational modes in the smallest molecular bridge: H2 in Pt nanocontacts
Yamila Garcia, J. J. Palacios, E. San Fabian +3
We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H2 which has been recently reported by Smit et al. in Nature…
Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: the Test Case of C60 Adsorbed on Au(111)
A. J. Perez-Jimenez, J. J. Palacios, E. Louis +2
We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Mic…
A first-principles approach to electrical transport in atomic-scale nanostructures
J. J. Palacios, A. J. Perez-Jimenez, E. Louis +2
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and inte…