We have theoretically designed three families of the half-metallic (HM) antiferromagnets (AFM), namely, LaAVOsO 6 , LaAMoTcO 6 and LaAMoReO 6 (A = Ca, Sr, Ba), based on a systematic ab initio study of the ordered double perovskites LaABB ′ O 6 with the possible B and B ′ pairs from all the 3d, 4d and 5d transtion metal elements being considered. Electronic structure calculations based on first-principles density-functional theory with generalized gradient approximation (GGA) for more than sixty double perovskites LaCaBB ′ O 6 have been performed using the all-electron fullpotential linearized augmented-plane-wave method. The found HM-AFM state in these materials survives the full ab initio lattice constant and atomic position optimizations which were carried out using frozen-core full potential projector augmented wave method. It is found that the HM-AFM properties predicted previously in some of the double perovskites would disappear after the full structural optimizations. The AFM is attributed to both the superexchange mechanism and the generalized double exchange mechanism via the B (t 2g ) -O (2p π ) -B ′ (t 2g ) coupling and the latter is also believed to be the origin of the HM. Finally, in our search for the HM-AFMs, we find LaACrTcO 6 and LaACrReO 6 to be AFM insulators of an unconventional type in the sense that the two antiferromagnetic coupled ions consist of two different elements and that the two spin-resolved densities of states are no longer the same. It is hoped that our interesting predictions would stimulate further experimental searches for the HM-AFMs which have so far been unsuccessful.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.