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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

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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.
Journal cover image

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