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Population analysis of plane-wave electronic structure calculations of bulk materials
Abstract
Ab initio plane-wave electronic structure calculations are widely used in the study of bulk materials. A technique for the projection of plane-wave states onto a localized basis set is used to calculate atomic charges and bond populations by means of Mulliken analysis. We analyze a number of simple bulk crystals and find correlations of overlap population with covalency of bonding and bond strength, and effective valence charge with ionicity of bonding. Thus, we show that the techniques described in this paper may be usefully applied in the field of solid state physics. \textcopyright{}1996 The American Physical Society.
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Cited by
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp202489s · Cited by 3,328
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Jiang, J., Sun, F., Zhou, S., Hu, W., Zhang, H., Dong, J., Jiang, Z., Zhao, J., Li, J., Yan, W., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-05341-y · Cited by 1,020
First-principles study of the electronic, optical and bonding properties in dolomite
Hossain, F. M., Dlugogorski, B. Z., Kennedy, E. M., Belova, I. V., & Murch, G. E. (2011) · Computational Materials Science · doi:10.1016/j.commatsci.2010.10.044 · Cited by 44
Metadata
- Authors
- Segall, M. D., Shah, R., Pickard, C. J., & Payne, M. C.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1996-12-15
- Volume
- 54
- Issue
- 23
- Pages
- 16317-16320
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2082319765
- Cited by
- 1,282
- References
- 0
- FWCI
- 1.92
- Type
- journal article
- Language
- en
- Open access
- closed
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- Segall, M. D., Shah, R., Pickard, C. J., & Payne, M. C. (1996). Population analysis of plane-wave electronic structure calculations of bulk materials. Physical Review B. https://doi.org/10.1103/physrevb.54.16317
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