62 citations · 178 across the 4 of their papers we have counts for
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Diffusion quantum Monte Carlo calculations of SrFeO and LaFeO
Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1
The equations of state, formation energy and migration energy barrier of the oxygen vacancy in SrFeO and LaFeO were calculated with the diffusion quantum Monte Carlo (D…
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La…
Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Jeongnim Kim +2
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc inter…
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO
Juan A. Santana, Jeongnim Kim, P. R. C. Kent +1
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO. We computed the effect of the U pa…