Electron band structure calculations using WIEN97

Abstract

The aim of this project was to evaluate the utility of the program WIEN97 for the calculation of electron band structure in solids. WIEN97 is a full-potential linearized augmented plane wave (LAPW) -code for crystalline solids produced by the Theoretical Chemistry Group at the Vienna University of Technology. Band theory, density functional theory and the linearized augmented plane wave (LAPW) are discussed, so as to facilitate the understanding of the program and interpretation of results. The installation and initial testing of the program is described, together with the problems encountered. The main part of this report covers running WIEN97 for various simple crystalline structures and interpreting the results according to standard theory. A number of the resulting band structures are also compared to those found in the literature. Despite the graphical user interface, which is introduced into WIEN97 to make it more user-friendly, there are still a number of points that remain unclear. This will become evident throughout the report.