The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Crystal structure from one-electron theory
Abstract
We have studied the crystal structures of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. We find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except $_{79}\mathrm{Au}$. In addition, we have investigated the effect of pressure upon the alkali metals ${(}_{3}$Li, $_{11}\mathrm{Na}$, $_{37}\mathrm{Rb}$, $_{55}\mathrm{Cs}$) and selected lanthanide metals ${(}_{57}$La, $_{58}\mathrm{Ce}$, $_{71}\mathrm{Lu}$) and actinide metals ${(}_{90}$Th, $_{91}\mathrm{Pa}$). In these cases the theory gives accurate predictions of the stability of the close-packed structures but is found to be less accurate for open structures such as \ensuremath{\alpha}-U.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
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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
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Self-citationThe Theory of the Properties of Metals and Alloys
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Correlation betweend-Band Occupancy and Crystal Structure in the Rare Earths
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Mallik, A. K. (1986) · Bulletin of Materials Science · doi:10.1007/bf02744176 · Cited by 380
Cited by
Calculated surface segregation in transition metal alloys
Ruban, A. V., & Skriver, H. L. (1999) · Computational Materials Science · doi:10.1016/s0927-0256(99)00003-8 · Cited by 255
Self-citationBayesian Error Estimation in Density-Functional Theory
Mortensen, J. J., Kaasbjerg, K., Frederiksen, S. L., Nørskov, J. K., Sethna, J. P., & Jacobsen, K. W. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.216401 · Cited by 208
Structural sequence and superconductivity in high-entropy Mo-W-Re-Ru-Pd alloys
Xu, X., Yang, W., Song, H., Wang, J., Yu, L., Ren, Z., & Liu, B. (2024) · Scripta Materialia · doi:10.1016/j.scriptamat.2024.115986 · Cited by 18
Metadata
- Authors
- Skriver, H. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1985-02-15
- Volume
- 31
- Issue
- 4
- Pages
- 1909-1923
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2012233119
- Cited by
- 720
- References
- 15
- FWCI
- 102.51
- Type
- journal article
- Language
- en
- Open access
- closed
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