Alfe, D; Gillan, MJ; (2005) Schottky defect formation energy in MgO calculated by diffusion Monte Carlo. PHYS REV B , 71 (22) , Article 220101. 10.1103/PhysRevB.71.220101.

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Abstract

The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not necessarily reliable. We report quantum Monte Carlo calculations of the formation energy E-S of Schottky defects in MgO, which demonstrate the feasibility of using this approach to overcome the deficiencies of DFT. In order to investigate system-size errors, we also report DFT calculations of E-S on repeating cells of up to similar to 1000 atoms, which indicate that QMC calculations on systems of only 54 atoms should yield high precision. The DFT calculations also provide the relaxed structures used in the variational and diffusion Monte Carlo calculations. For MgO, we find E-S to be in close agreement with results from DFT and from model interaction potentials, and consistent with the scattered experimental values. The prospects for applying the same approach to transition metal oxides such as FeO are indicated.

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