Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets
Publication
, Journal Article
Holland, B; Greenside, HS; Schlüter, M
Published in: physica status solidi (b)
January 1, 1984
Ab initio calculations are presented of the cohesive properties of Ge, Si, and diamond. Electron‐electron interactions are treated within the local density functional approximation and electronion interactions are described by norm‐conserving pseudopotentials. The wave functions are expanded in local Gaussian orbitals. Acceptable results for equilibrium lattice constant, bulk modulus, and cohesive energy are obtained with few (eight to twelve) Gaussian functions per atom. The results, which are comparable to converged plane wave or local orbital calculations suggest the feasibility of studies of cohesive properties of systems with large numbers of atoms. Copyright © 1984 WILEY‐VCH Verlag GmbH & Co. KGaA
Duke Scholars
Published In
physica status solidi (b)
DOI
EISSN
1521-3951
ISSN
0370-1972
Publication Date
January 1, 1984
Volume
126
Issue
2
Start / End Page
511 / 515
Related Subject Headings
- Applied Physics
- 1007 Nanotechnology
- 0206 Quantum Physics
- 0204 Condensed Matter Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Holland, B., Greenside, H. S., & Schlüter, M. (1984). Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets. Physica Status Solidi (B), 126(2), 511–515. https://doi.org/10.1002/pssb.2221260210
Holland, B., H. S. Greenside, and M. Schlüter. “Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets.” Physica Status Solidi (B) 126, no. 2 (January 1, 1984): 511–15. https://doi.org/10.1002/pssb.2221260210.
Holland B, Greenside HS, Schlüter M. Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets. physica status solidi (b). 1984 Jan 1;126(2):511–5.
Holland, B., et al. “Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets.” Physica Status Solidi (B), vol. 126, no. 2, Jan. 1984, pp. 511–15. Scopus, doi:10.1002/pssb.2221260210.
Holland B, Greenside HS, Schlüter M. Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets. physica status solidi (b). 1984 Jan 1;126(2):511–515.
Published In
physica status solidi (b)
DOI
EISSN
1521-3951
ISSN
0370-1972
Publication Date
January 1, 1984
Volume
126
Issue
2
Start / End Page
511 / 515
Related Subject Headings
- Applied Physics
- 1007 Nanotechnology
- 0206 Quantum Physics
- 0204 Condensed Matter Physics