Pomrehn, Gregory S. and Zevalkink, Alex and Zeier, Wolfgang G. and van de Walle, Axel and Snyder, G. Jeffrey (2014) Defect-Controlled Electronic Properties in AZn_2Sb_2 Zintl Phases. Angewandte Chemie International Edition, 53 (13). pp. 3422-3426. ISSN 1433-7851. doi:10.1002/anie.201311125. https://resolver.caltech.edu/CaltechAUTHORS:20140304-095300329
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Abstract
Experimentally, AZn_2Sb_2 samples (A=Ca, Sr, Eu, Yb) are found to have large charge carrier concentrations that increase with increasing electronegativity of A. Using density functional theory (DFT) calculations, we show that this trend can be explained by stable cation vacancies and the corresponding finite phase width in A1−xZn_2Sb_2 compounds.
| Item Type: | Article | |||||||||
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| Additional Information: | © 2014 Wiley-VCH Verlag GmbH & Co. Received: December 21, 2013. Article first published online: 24 Feb 2014. | |||||||||
| Subject Keywords: | defect formation; electronic transport; phase stability; Zintl phases | |||||||||
| Issue or Number: | 13 | |||||||||
| DOI: | 10.1002/anie.201311125 | |||||||||
| Record Number: | CaltechAUTHORS:20140304-095300329 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20140304-095300329 | |||||||||
| Official Citation: | Pomrehn, G. S., Zevalkink, A., Zeier, W. G., van de Walle, A. and Snyder, G. J. (2014), Defect-Controlled Electronic Properties in AZn2Sb2 Zintl Phases. Angew. Chem. Int. Ed., 53: 3422–3426. doi: 10.1002/anie.201311125 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 44119 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 04 Mar 2014 18:15 | |||||||||
| Last Modified: | 10 Nov 2021 16:47 |
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