Matar, S. F. and Weihrich, Richard and Kurowski, D. and Pfitzner, Arno (2004) DFT calculations on the electronic structure of CuTe2 and CU7Te4. SOLID STATE SCIENCES, 6 (1). pp. 15-20. ISSN 1293-2558, 1873-3085
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CU-TE; SYSTEM; PHASE; GAS; copper tellurides; pyrite structure; DFF-LDA; conductivity; band and bond character; ASW-E-COV |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Jul 2021 08:48 |
| Last Modified: | 27 Jul 2021 08:48 |
| URI: | https://pred.uni-regensburg.de/id/eprint/38269 |
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