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Cohesive Properties of Ge, Si, and Diamond Calculated with Minimum Basis Sets
Author(s) -
Holland B.,
Greenside H. S.,
Schlüter M.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221260210
Subject(s) - atomic orbital , diamond , gaussian , lattice constant , diamond cubic , bulk modulus , plane wave , wave function , local density approximation , ab initio , electron , lattice (music) , atom (system on chip) , condensed matter physics , atomic physics , materials science , electronic structure , physics , molecular physics , quantum mechanics , diffraction , acoustics , composite material , computer science , embedded system
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.