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Ab initio study of structural, dielectric, and dynamical properties of GaN
Abstract
We report first-principles calculations of the structural, dielectric, and lattice-dynamical properties for wurtzite and zinc-blende GaN. The structural properties are calculated using a plane-wave-pseudopotential method of the density-functional theory. A linear-response approach to the density-functional theory is used to derive Born effective charges, dielectric constants, phonon frequencies, and eigenvectors. The results are discussed in terms of ionic and covalent bonding. The computed values are in reasonable agreement with experimental data.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Ultrawide‐Bandgap Semiconductors: Research Opportunities and Challenges
Tsao, J. Y., Chowdhury, S., Hollis, M. A., Jena, D., Johnson, N. M., Jones, K. A., Kaplar, R. J., Rajan, S., Van de Walle, C. G., Bellotti, E., et al. (2018) · Advanced Electronic Materials · doi:10.1002/aelm.201600501 · Cited by 1,602
Phonon dispersion and Raman scattering in hexagonal GaN and AlN
Davydov, V. Y., Kitaev, Y. E., Goncharuk, I. N., Smirnov, A. N., Graul, J., Semchinova, O., Uffmann, D., Smirnov, M. B., Mirgorodsky, A. P., & Evarestov, R. A. (1998) · Physical Review B · doi:10.1103/physrevb.58.12899 · Cited by 836
Properties of GaN and related compounds studied by means of Raman scattering
Harima, H. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/38/201 · Cited by 699
Metadata
- Authors
- Karch, K., Wagner, J.-M., & Bechstedt, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-03-15
- Volume
- 57
- Issue
- 12
- Pages
- 7043-7049
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2008368694
- Cited by
- 194
- References
- 1
- FWCI
- 9.72
- Type
- journal article
- Language
- en
- Open access
- closed
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- Karch, K., Wagner, J.-M., & Bechstedt, F. (1998). Ab initio study of structural, dielectric, and dynamical properties of GaN. Physical Review B. https://doi.org/10.1103/physrevb.57.7043
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
