Rothballer, Jan and Bachhuber, Frederik and Pielnhofer, Florian and Schappacher, Falko M. and Poettgen, Rainer and Weihrich, Richard (2013) Effect of In-Sn Ordering on Semiconducting Properties in InSnCo3S2 - X-ray, Sn-119 Mossbauer Spectroscopy, and DFT Studies. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2). pp. 248-255. ISSN 1434-1948,
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The crystallographic and electronic structure of shandite-type InSnCo3S2 was reinvestigated. Single-crystal and powder X-ray diffraction, 119Sn Mossbauer spectroscopy, and DFT studies focused on the relation between the In-Sn ordering and a recently predicted semiconductor-to-metal transition. One aim of the combined experimental and theoretical approach was to show how the occupation of Sn and In sites causes structural distortions. The second aim was to point out effects on the electronic structure and the relative stability of structural variants with respect to In-Sn ordering. The interpretation of both X-ray diffraction and Mossbauer spectroscopy data by DFT calculations helped to understand the effects from a nonlocal and a local point of view. This is a starting point of materials design for various applications.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | HALF-ANTIPEROVSKITES; ISOMER-SHIFTS; CHALCOGENIDES; TIN; PHASES; BI; NI; TL; Materials science; Semiconductors; Moessbauer spectroscopy; Density functional calculations; Electric field gradient; Indium; Tin; Cobalt; Half antiperovskite |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Apr 2020 06:22 |
| Last Modified: | 29 Apr 2020 06:22 |
| URI: | https://pred.uni-regensburg.de/id/eprint/17453 |
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