The overlap matrix and the Slater-Koster interpolation scheme |
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| Authors: | J Von Boehm H Isomäki P Krusius |
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| Institution: | Department of General Sciences and Electron Physics Laboratory, Helsinski University of Technology, SF-02150 Espoo 15, Finland;Electron Physics Laboratory, Helsinski University of Technology, SF-02150 Espoo 15, Finland |
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| Abstract: | The usual assumption of a unit overlap matrix in the LCAO interpolation scheme of Slater and Koster leads to an inconsistency, which is discussed in general terms and demonstrated for the layered 1T-polytype of the semiconductor ZrS2. |
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