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Defect-Controlled Electronic Properties in AZn_2Sb_2 Zintl Phases

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.

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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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URLURL TypeDescription
van de Walle, Axel0000-0002-3415-1494
Snyder, G. Jeffrey0000-0003-1414-8682
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
Record Number:CaltechAUTHORS:20140304-095300329
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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
Deposited By: Ruth Sustaita
Deposited On:04 Mar 2014 18:15
Last Modified:10 Nov 2021 16:47

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