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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DFT calculations on Cu(100) show that the linear temperature dependence of the electric field gradient at surface atoms correlates with anisotropic relaxation and the ionic contribution to the EFG.
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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.
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First-Principles Study of the Temperature Dependence of Structural, Electronic, and Hyperfine Properties of the Cu(100) Surface
DFT calculations on Cu(100) show that the linear temperature dependence of the electric field gradient at surface atoms correlates with anisotropic relaxation and the ionic contribution to the EFG.