Effects of cation distribution in ZnFe2O4 and CdFe2O4: Ab initio studies

Abstract

Two different distributions for the octahedral-site cations in ZnFe 2O4 and CdFe2O4 are investigated by the first-principles method of density functional theory. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) as well as the inclusion of the one-site Coulomb interaction (LDA+U and GGA+U) are considered for the exchange-correlation energy functional. It is shown that a different octahedral-site distribution can lead to considerably different density of states as well as band gaps in both the normal and inverse spinel configurations of these two materials. © 2009 IOP Publishing Ltd.