Density functional study of the Ge(111)c(2 x 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin-orbit interactions

摘要

We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interactions and LDA pseudopotentials within the plane wave density functional method, accurately reproduces the electronic structure and photoemission data of the complex Ge(111)c(2 x 8) surface without requiring any energy shifts. The MBJLDA + SO calculations also enable the nature of the states comprising the various photoemission bands to be unambiguously determined. Coupled with earlier studies, these results indicate that this new approach provides an accurate and computationally viable method for investigating semiconductor surfaces.