title: Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases.
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.
authors.affiliation: Materials Science, California Institute of Technology, 1200 East California Blvd, Pasadena, CA 91125 (USA) http://thermoelectrics.caltech.edu.
authors.forename: Gregory S
authors.initials: GS
authors.lastname: Pomrehn
authors.forename: Alex
authors.initials: A
authors.lastname: Zevalkink
authors.forename: Wolfgang G
authors.initials: WG
authors.lastname: Zeier
authors.forename: Axel
authors.initials: A
authors.lastname: van de Walle
authors.forename: G Jeffrey
authors.initials: GJ
authors.lastname: Snyder
keywords: Zintl phases; defect formation; electronic transport; phase stability