544 citations · 2.8k across the 45 of their papers we have counts for
16 papers · 1 filter
Structural phase transition and material properties of few-layer monochalcogenides
Mehrshad Mehboudi, Benjamin M. Fregoso, Yurong Yang +6
GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature well bel…
A Molecular Study of CaCO cluster configurations
Ángeles Fernández-González, Lucas Fernández-Seivane, Manuel Prieto Rubio +1
Equilibrium relationships involving solids are based on bulk thermodynamic properties that concern ideal crystals of infinite size. However, real processes towards equilibrium impl…
First-principles study of electron transport through the single-molecule magnet Mn12
Salvador Barraza-Lopez, Kyungwha Park, Victor Garcia-Suarez +1
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessibl…
Unconventional magnetism in small gold organic molecules
Diego Carrascal, Lucas Fernandez-Seivane, Jaime Ferrer
We present a theoretical study of the magnetic properties of dicyclopentadienyl metallocene and phthalocyanine molecules, that contain the transition metal atoms M = Fe, Co, Ni, Cu…
Spin-filtering effect in the transport through a single-molecule magnet Mn bridged between metallic electrodes
Salvador Barraza-Lopez, Kyungwha Park, Víctor García-Suárez +1
Electronic transport through a single-molecule magnet Mn in a two-terminal set up is calculated using the non-equilibrium Green's function method in conjunction with density…
Collinear versus non-collinear magnetic order in Pd atomic clusters: ab-initio calculations
F. Aguilera-Granja, J. Ferrer, A. Vega
We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always p…