52 citations · 89 across the 5 of their papers we have counts for
5 papers
Ab initio study of helium and hydrogen interactions in -Fe
C. J. Ortiz, R. Vila, J. M. Pruneda
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium…
He-LiF surface potential from fast atom diffraction under grazing incidence
A. Schuller, H. Winter, M. S. Gravielle +2
Diffraction patterns produced by grazing scattering of fast atoms from insulator surfaces are used to examine the atom-surface interaction. The method is applied to He atoms collid…
First principles simulations of the magnetic and structural properties of Iron
V. M. Garcia-Suarez, C. M. Newman, C. J. Lambert +2
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localiz…
ab inito local vibrational modes of light impurities in silicon
J. M. Pruneda, S. K. Estreicher, J. Junquera +2
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbita…
Antiferromagnetic interlayer coupling in Fe/c-SiFe/Fe sandwiches and multilayers
J. M. Alonso Pruneda, R. Robles, S. Bouarab +2
We report the first ab-initio study of the interlayer exchange coupling in Fe/c-FeSi/Fe sandwiches and Fe/c-FeSi multilayers. We perform several structural studies, which show the…