The extended-LAPW-based k · p method for complex band structure calculations

Abstract

An ab initio, k · p method has been developed, which employs the basis functions of the extended linear augmented plane wave method (ELAPW). To construct the solution of the Schrödinger equation inside the muffin-tin sphere the ELAPW method uses an extended set of radial basis functions, which is shown to be responsible for the high accuracy of the ELAPW- k · p method. The k · p method provides an efficient computational scheme for the complex band structure calculations. Results on the complex band structure of Cu are presented.