Structural properties of ZnO polymorphs

Abstract

The first principles calculations by using the plane-wave pseudopotential method in the scheme of density functional theory were performed for polymorphs of ZnO: wurzite-, zinc-blende-, rocksalt-structures, and yet experimentally undiscovered CsCl-structure. The elastic behavior and the stability of the structures are investigated and compared to experimental data, where available. For each structure, electronic properties are calculated within the LDA+U approximation.

Structural properties of ZnO polymorphs [phys. stat. sol. (b) 244, No. 5, 1538–1543 (2007)]

“…However, it is worth to mention that for the B2 phase all the band gaps studied (direct Γ c -Γ v , indirect X c -Γ v and Γ c -M v *, see Fig. 2 for details) are rather insensitive to increasing value of U-parameter, and, moreover, the direct Γ c -Γ v band gap is almost equal to zero, as it was previously reported in our original paper [1].We also explicitly list in this erratum the corrected values for E g , W p , and E d computed for U O = 10 eV and U Zn = 8 eV. The results obtained are summarized in Table 2.…”

“…2-4, respectively. (In order to assist the reader in evaluating our results we keep the same notation of the figures and tables as in our original paper [1]).Comparison of the results presented here with those included in our original paper [1] shows that it is the band structure of the B4 phase that is considerably affected by the above mentioned software error. It is worth to mention that now W p for the B4 phase has a maximum at U O = U Zn = 4 eV and then gradually diminishes towards lower values with increasing U-parameter.…”

“…After our original paper [1] had been published we became aware of an error in the VASP ver. 4.6 routine as implemented in the MedeA software platform [2].…”

“…2-4, respectively. (In order to assist the reader in evaluating our results we keep the same notation of the figures and tables as in our original paper [1]). …”

Hierarchical Growth of ZnO Particles by a Hydrothermal Route

“…6,7,8 Zinc oxide typically crystallises with the wurtzite hexagonal structure. 9 Physical and electronic properties of ZnO are dependent on particle size and morphology. Hydrothermal synthesis is one of the most popular solution synthesis routes and offers the opportunity to produce ZnO particles in a variety of shapes, and sizes from the micro-to nanoscale.…”