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DFT calculations on the electronic structure of CuTe₂ and Cu₇Te₄
Matar, S., Weihrich, Richard, Kurowski, D. und Pfitzner, Arno
(2004)
DFT calculations on the electronic structure of CuTe₂ and Cu₇Te₄.
Solid State Sciences 6 (1), S. 15-20.
Veröffentlichungsdatum dieses Volltextes: 23 Dez 2009 11:32
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.11796
Zusammenfassung
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 ...
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 Cu-Te, Cu-Cu and Te-Te bonding. As a consequence the Cu-d states show contributions to the valence states, while their maxima lie at -2 eV below the Fermi energy. In CuTe2 the bonding of Te-Te-pi* and Cu-d states leads to an overlap of valence and conduction bands. Thus the character of the valence band is of Cu-e(g) and Te-p character. (C) 2003 Elsevier SAS. All rights reserved.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Solid State Sciences | ||||
| Verlag: | ELSEVIER SCIENCE BV | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | AMSTERDAM | ||||
| Band: | 6 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 1 | ||||
| Seitenbereich: | S. 15-20 | ||||
| Datum | 2004 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Anorganische Chemie > Lehrstuhl Prof. Dr. Arno Pfitzner Chemie und Pharmazie > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | CU-TE; SYSTEM; PHASE; GAS; copper tellurides; pyrite structure; DFF-LDA; conductivity; band and bond character; ASW-E-COV | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Unbekannt / Keine Angabe | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-117968 | ||||
| Dokumenten-ID | 11796 |
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