The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
A technique for relativistic spin-polarised calculations
Open accessAbstract
A technique for reduction of the Dirac equation, which initially omits the spin-orbit interaction (thus keeping spin as a good quantum number), but retains all other relativistic kinematic effects such as mass-velocity, Darwin, and higher order terms is presented. The spin-orbit interaction can be included as a perturbation once the 'relativistic' spin-polarised bands and wavefunctions have been obtained. The technique is used together with the local spin density approximation for exchange and correlation to calculate the self-consistent charge and spin density of a neutral Gd atom. The calculated magnetic form factor agrees extremely well with experiment. Comparison with a paramagnetic RAPW calculation shows the procedure should be accurate and fast for general band structure determinations.
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Citations
Cites
A local exchange-correlation potential for the spin polarized case. i
Barth, U. V., & Hedin, L. (1972) · Journal of Physics C: Solid State Physics · doi:10.1088/0022-3719/5/13/012 · Cited by 5,434
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
Gunnarsson, O., & Lundqvist, B. I. (1976) · Physical Review B · doi:10.1103/physrevb.13.4274 · Cited by 3,665
Liberman, D., Waber, J. T., & Cromer, D. T. (1965) · Physical Review · doi:10.1103/physrev.137.a27 · Cited by 502
Band Structure and Fermi Surface for Rhenium
Mattheiss, L. F. (1966) · Physical Review · doi:10.1103/physrev.151.450 · Cited by 160
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Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
QUANTUM 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
Full-potential, linearized augmented plane wave programs for crystalline systems
Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
Pseudopotentials that work: From H to Pu
Bachelet, G. B., Hamann, D. R., & Schlüter, M. (1982) · Physical Review B · doi:10.1103/physrevb.26.4199 · Cited by 3,385
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379
Metadata
- Authors
- Koelling, D. D., & Harmon, B. N.
- Venue
- Journal of Physics C: Solid State Physics
- Publisher
- IOP Publishing
- Published
- 1977-08-28
- Volume
- 10
- Issue
- 16
- Pages
- 3107-3114
- ISSN
- 0022-3719 (ISSN-L)
- OpenAlex
- W1968545719
- Cited by
- 2,379
- References
- 4
- FWCI
- 11.86
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Koelling, D. D., & Harmon, B. N. (1977). A technique for relativistic spin-polarised calculations. Journal of Physics C: Solid State Physics. https://doi.org/10.1088/0022-3719/10/16/019
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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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