caa a22 4500 46904151X CHVBK 20180323132812.0 cr unu---uuuuu 170328e19920601xx s 000 0 eng 10.1007/BF02875060 doi (NATIONALLICENCE)springer-10.1007/BF02875060 Das G. Solid State Physics Division, Bhabha Atomic Research Centre, 400 085, Bombay, India aut Electronic structure of epitaxial interfaces [Elektronische Daten] [G Das] Metal-semiconductor (Schottky barrier) and semiconductor-semiconductor (heterojunction) interfaces show rectifying barrier heights and band offsets, which are two key quantities required to optimize the performance of a device. A large number of models and empirical theories have been put forward by various workers in the field during the last 50 years. But a proper understanding of the microscopic origin of these quantities is still missing. In this article, our focus is mainly to present a unified framework for first principles investigation of the electronic structure of epitaxial interfaces, in which one of the constituents is a semiconductor. LMTO method is now a well established tool for self-consistent electronic structure calculations of solids within LDA. Such calculations, when performed on supercell geometries, are quite successful in predicting a wide range of interface specific electronic properties accurately and efficiently. We describe here the basic formalism of this LMTO-supercell approach in its various levels of sophistication and apply it to investigate the electronic structure of A- and B-type NiSi2/Si(111) interface as a prototype metal-semiconductor system, and CaF2/Si(111) interface as a prototype insulator-semiconductor system. These are a few of the most ideal lattice matched epitaxial interfaces whose atomic and electronic structures have been extensively studied using a wide range of experimental probes. We give here a glimpse of these experimental results and discuss the success as well as limitations of LDA calculations to achieve accuracies useful for the device physicists. Indian Academy of Sciences, 1992 Epitaxial interfaces nationallicence Schottky barrier nationallicence LMTO method nationallicence supercell approach nationallicence electronic structure nationallicence 73.20 nationallicence 68.35 nationallicence Pramana Springer India 38/6(1992-06-01), 545-639 0304-4289 38:6<545 1992 38 12043 https://doi.org/10.1007/BF02875060 text/html Onlinezugriff via DOI 1 review-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02875060 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Das G. Solid State Physics Division, Bhabha Atomic Research Centre, 400 085, Bombay, India aut NATIONALLICENCE 773 0- Pramana Springer India 38/6(1992-06-01), 545-639 0304-4289 38:6<545 1992 38 12043 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer