Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA method

Abstract

We have investigated the accuracy of the self-consistent LMTO-ASA method with interstitial spheres for open structure materials by studying the electronic structure of Si, Ge and diamond. Our band structures agree in detail with the results of the best state of the art self-consistent calculations. In addition we obtain quantitative agreement with the observed cohesive properties for all three systems. The success of these calculations suggests that the method should be useful for other open structure materials.