43 citations · 85 across the 4 of their papers we have counts for
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Energetics of intrinsic point defects in ZrSiO
J. M. Pruneda, Emilio Artacho
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic str…
Two exchange-correlation functionals compared for first-principles liquid water
M. V. Fernandez-Serra, G. Ferlat, Emilio Artacho
The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibr…
Intrinsic point defects and volume swelling in ZrSiO4 under irradiation
J. M. Pruneda, T. D. Archer, Emilio Artacho
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calcu…
Short range repulsive interatomic interactions in energetic processes in solids
J. M. Pruneda, E. Artacho
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve t…