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Electric-field-gradient calculations using the projector augmented wave method
Abstract
The first application of the projector augmented wave method to calculate electric-field gradients is presented. The projector augmented wave method is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters. Electric-field gradients have been evaluated for a variety of molecules and crystals containing main-group and transition-metal elements. Our results compare well with experiment and previous calculations based on the linear augmented plane-wave method.
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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
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Metadata
- Authors
- Petrilli, H. M., Blöchl, P. E., Blaha, P., & Schwarz, K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-06-15
- Volume
- 57
- Issue
- 23
- Pages
- 14690-14697
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2029437009
- Cited by
- 235
- References
- 1
- FWCI
- 2.45
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Petrilli, H. M., Blöchl, P. E., Blaha, P., & Schwarz, K. (1998). Electric-field-gradient calculations using the projector augmented wave method. Physical Review B. https://doi.org/10.1103/physrevb.57.14690
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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