65 citations · 118 across the 3 of their papers we have counts for
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cond-mat.soft2002★ 9 cited
First-principles study of orthorhombic CdTiO3 perovskite
G. Fabricius, A. López García
In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic…
cond-mat.soft2002★ 65 cited
Anisotropic relaxations introduced by Cd impurities in Rutile TiO2: first-principles calculations and experimental support
L. A. Errico, G. Fabricius, M. Rentería +2
We present an ab initio study of the relaxations introduced in TiO2 when a Cd impurity substitutes a Ti atom and the experimental test of this calculation by a perturbed-angular-co…
cond-mat.soft1999★ 44 cited
Atomic layering at the liquid silicon surface: a first- principles simulation
G. Fabricius, E. Artacho, D. Sanchez-Portal +3
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to…