Silicon band structure calculations by the self-consistent crystalline orbital method

摘要

We present an improved calculation scheme with complete charge and configuration self-consistency to eliminate any fitting parameters in electronic property calculation for periodical structures. Within the semiempirical crystalline orbital method with the extended Huckel one-electron Hamiltonian, band structure calculations for silicon were performed. The calculated indirect band gap value is the best in accuracy among those predicted by semiempirical and ab initio LCAO methods.