The OPW-pseudopotential evaluation for semiconductors and transition metals by using nonorthogonal and orthonormalized core bloch states

摘要

Main contributions to the OPW-pseudopotential of Si, Ge, and V are evaluated by using nonorthogonal and orthonormalized core Bloch states, we found that the difference between the pseudopotential matrix elements of V evaluated on nonorthogonal and orthonormalized core Bloch states is equal to 0.1 to 2.7 eV at different Brillouin zone points. In The cases of Si and Ge, this difference is less by one or two orders.