H$_2$ dissociation over Au-nanowires and the fractional conductance quantum (2005)
Jelinek, Pavel, Perez, Ruben, Ortega, Jose, Flores, Fernando
The dissociation of H$_2$ molecules on stretched Au nanowires and its effect on the nanowire conductance are analyzed using a combination of Density Functional (DFT) total energy calculations and...
Electron correlation effects and ferromagnetism in Iron (2001)
Pou, Pablo, Flores, Fernando, Ortega, Jose, Perez, Ruben, Yeyati, Alfredo Levy
Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting...
Ge-substitutional defects and the r3xr3 3x3 transition in alpha--SnGe(111) (2001)
Ortega, Jose, Perez, Ruben, Jurczyszyn, Leszek, Flores, Fernando
The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect...
Surface soft phonon and the root3 x root3 3 x 3 phase transition in Sn/Ge(111) and Sn/Si(111) (2000)
Perez, Ruben, Ortega, Jose, Flores, Fernando
Density Functional Theory (DFT) calculations show that the reversible Sn/Ge(111) $\sqrt{3}\times\sqrt{3} \leftrightarrow 3\times3$ phase transition can be described in terms of a surface soft phonon....