63 citations · 314 across the 10 of their papers we have counts for
7 papers · 1 filter
Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari +1
We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…
Water reactions on reconstructed rutile TiO: a DFT / DFTB approach
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi +3
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.…
Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces
Benedict Russell, Mike C. Payne, Lucio Colombi Ciacchi
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U…
Stress-driven oxidation chemistry of wet silicon surfaces
Lucio Colombi Ciacchi, Daniel J. Cole, Mike C. Payne +1
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found…
Modelling the onset of oxide formation on metal surfaces from first principles
Lucio Colombi Ciacchi
The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This pap…
Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface
Daniel J. Cole, Mike C. Payne, Lucio Colombi Ciacchi
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on densit…