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Fig. 1 | Nanoscale Research Letters

Fig. 1

From: Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

Fig. 1

Upper panels: total energy (in eV) with respect to the unit cell volume for wurtzite ZnO (left panel), rutile SnO2 (middle panel), and rocksalt MgO (right panel) calculated by means of GGA (black), PBE0 (red), and scPBE0 functionals (green), respectively. The experimental unit cell volume is depicted by the dashed orange line. Lower panels: convergence for the dielectric constant ε ∞ is obtained after three steps in the additional self-consistency cycle

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