The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3
Abstract
The $p$-type semiconductor copper oxide has three distinct phases Cu${}_{2}$O, CuO, and Cu${}_{4}$O${}_{3}$ with different morphologies and oxidation states of the copper ions. We investigate the structural stability and electronic band structure of all three copper oxide compounds using ab initio methods within the framework of density functional theory and consider different exchange correlation functionals. While the local density approximation (LDA) fails to describe the semiconducting states of CuO and Cu${}_{4}$O${}_{3}$, the $\mathrm{LDA}+U$ and HSE06 hybrid functional describe both compounds as indirect semiconductors. Using the HSE06 hybrid functional we calculate the electronic band structure in the full Brillouin zone for all three copper oxide compounds.
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Cites
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Cited by
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Gattinoni, C., & Michaelides, A. (2015) · Surface Science Reports · doi:10.1016/j.surfrep.2015.07.001 · Cited by 356
Jaafreh, R., Sharan, A., Sajjad, M., Singh, N., & Hamad, K. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202210374 · Cited by 22
Metadata
- Authors
- Heinemann, M., Eifert, B., & Heiliger, C.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-03-07
- Volume
- 87
- Issue
- 11
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2318875703
- Cited by
- 398
- References
- 34
- FWCI
- 10.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- Heinemann, M., Eifert, B., & Heiliger, C. (2013). Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3. Physical Review B. https://doi.org/10.1103/physrevb.87.115111
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