A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Double-model equivalence plus DFT defect energies show stable HFI_u from defect-free Cd-on-Al sites and dynamic HFI_d from sites with varying trapped-hole occupations in Cd-doped Al2O3.
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Metadynamics for Vacancy Dynamics in Crystals
A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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"Aftereffects'' Phenomenon in $^{111}$In($\rightarrow$$^{111}$Cd)-Implanted $\alpha$-Al$_2$O$_3$ Single Crystals: Novel Approach Integrating Experimental Double-Model Analysis with Density-Functional Theory
Double-model equivalence plus DFT defect energies show stable HFI_u from defect-free Cd-on-Al sites and dynamic HFI_d from sites with varying trapped-hole occupations in Cd-doped Al2O3.