DFT calculations on the electronic structure of CuTe₂ and Cu₇Te₄

URN to cite this document:: urn:nbn:de:bvb:355-epub-117968
DOI to cite this document:: 10.5283/epub.11796

Matar, S. ; Weihrich, Richard ; Kurowski, D. ; Pfitzner, Arno

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Date of publication of this fulltext: 23 Dec 2009 11:32

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Abstract

The electronic structures of CuTe2 and Cu7Te4 Were determined from first principles. The band structures, densities of states and projected contributions of atomic states were calculated with DFT ASW- and FP-LAPW codes. Both compounds stabilize by establishing metallic instead of ionic systems. This behaviour is explained in terms of partly occupied valence bands that result from a range of ...