The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
First-principles calculations of hyperfine parameters
Abstract
Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared. We show that reliable values for hyperfine parameters can be obtained from first-principles calculations based on spin-density-functional theory and pseudopotentials. We present a method that overcomes the complication that the wave functions in the core region are not directly available in a pseudopotential formalism. The power of the approach will be illustrated with examples for a number of different defect systems, including H in various semiconductors (Si, GaAs, and ZnSe), and the Zn interstitial in ZnSe.
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Citations
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
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Cited by
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Self-citationQUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
First-principles calculations for defects and impurities: Applications to III-nitrides
Van de Walle, C. G., & Neugebauer, J. (2004) · Journal of Applied Physics · doi:10.1063/1.1682673 · Cited by 3,257
Self-citationProjector augmented wave method:ab initio molecular dynamics with full wave functions
Blöchl, P. E., Först, C. J., & Schimpl, J. (2003) · Bulletin of Materials Science · doi:10.1007/bf02712785 · Cited by 630
Self-citationThe PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
Charpentier, T. (2011) · Solid State Nuclear Magnetic Resonance · doi:10.1016/j.ssnmr.2011.04.006 · Cited by 411
Metadata
- Authors
- Van de Walle, C. G., & Blöchl, P. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-02-15
- Volume
- 47
- Issue
- 8
- Pages
- 4244-4255
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2083277947
- Cited by
- 253
- References
- 2
- FWCI
- 3.93
- Type
- journal article
- Language
- en
- Open access
- closed
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- Van de Walle, C. G., & Blöchl, P. E. (1993). First-principles calculations of hyperfine parameters. Physical Review B. https://doi.org/10.1103/physrevb.47.4244
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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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