Publications [#246546] of Henry Greenside
Papers Published
- Holland, B; Greenside, HS; Schlüter, M, Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets,
physica status solidi (b), vol. 126 no. 2
(January, 1984),
pp. 511-515, WILEY [doi]
(last updated on 2024/05/03)Abstract:
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