269 citations · 1.1k across the 15 of their papers we have counts for
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cond-mat.mtrl-sci2005★ 76 cited
The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
D. Alfè, M. J. Gillan
The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculation…
cond-mat.str-el2005★ 65 cited
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
D. Alfè, M. Alfredsson, J. Brodholt +2
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particl…