| Literature DB >> 24616066 |
Gregory S Pomrehn1, Alex Zevalkink, Wolfgang G Zeier, Axel van de Walle, G Jeffrey Snyder.
Abstract
Experimentally, AZn2Sb2 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 A(1-x)Zn2Sb2 compounds.Keywords: Zintl phases; defect formation; electronic transport; phase stability
Year: 2014 PMID： 24616066 DOI： 10.1002/anie.201311125
Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN： 1433-7851 Impact factor: 15.336