Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets

Journal Article

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

Full Text

Duke Authors

Cited Authors

  • Holland, B; Greenside, HS; Schlüter, M

Published Date

  • January 1, 1984

Published In

Volume / Issue

  • 126 / 2

Start / End Page

  • 511 - 515

Electronic International Standard Serial Number (EISSN)

  • 1521-3951

International Standard Serial Number (ISSN)

  • 0370-1972

Digital Object Identifier (DOI)

  • 10.1002/pssb.2221260210

Citation Source

  • Scopus