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First-Principles Calculation of Stress
Abstract
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon. Accurate determinations are made of lattice constant, bulk moduli, second-, third-, and fourth-order elastic constants, and the internal strain parameter $\ensuremath{\zeta}$. Agreement with experiment is very good, except for $\ensuremath{\zeta}$.
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Citations
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Le Page, Y., & Saxe, P. (2002) · Physical Review B · doi:10.1103/physrevb.65.104104 · Cited by 1,373
Pseudopotential methods in condensed matter applications
Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 915
Stresses in semiconductors:Ab initio calculations on Si, Ge, and GaAs
Nielsen, O. H., & Martin, R. M. (1985) · Physical Review B · doi:10.1103/physrevb.32.3792 · Cited by 678
Self-citationElectronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
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Metadata
- Authors
- Nielsen, O. H., & Martin, R. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1983-02-28
- Volume
- 50
- Issue
- 9
- Pages
- 697-700
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2052910633
- Cited by
- 724
- References
- 0
- FWCI
- 11.79
- Type
- journal article
- Language
- en
- Open access
- closed
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