Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "Hybrid DFT-LCAO calculations"
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Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ...