Sample plots of , , , and against the surface weight w (in hartree/atom).
Sample plots of and against the surface weight w (in hartree/atom).
Comparison between full ab initio calculations and continuum model: (a) Young’s modulus; (b) axial relaxation strain.
Bulk parameters: units of , , and are in Å, while all other elastic constants are in GPa.
Slab elastic parameters (in hartree/atom) using PBE0 and PBESOL functionals.
Surface elastic parameters for ZnO (in N/m).
Effective elastic Young’s modulus and residual stress (in hartree/atom) and in GPa.
Third derivative of energy, , at bulk . In parenthesis, at relaxed length. Effect of third derivative at the relaxed Young’s modulus (all in GPa). PBE0 functional is used and diameter defined as for both unrelaxed and relaxed wires.
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