physica status solidi (b)
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Editor: Stefan Hildebrandt (Editor-in-Chief), Sabine Bahrs (Deputy Editor)
Online ISSN: 1521-3951
Electronic structures of double perovskites Ba2MnMO6 (M = W and Re) from first-principles studies
The cover picture of the current issue refers to the work of J. Cheng and Z. Q. Yang which is featured as Editor's Choice . Double perovskites, A2B'B″O6 (A is an alkaline earth; B'B″ sites are occupied alternately by transition metals) have recently attracted considerable attention due to the discovery of large low-field room-temperature magnetoresistance in this kind of materials. The authors study from first principles the electronic structure of two double perovskites, Ba2MnWO6 and Ba2MnReO6, using Density Functional Theory. The ground magnetic phases for the two compounds are found to be antiferromagnetic and ferrimagnetic, respectively, in agreement with experimental results. Ba2MnWO6 was predicted to have semiconductor band structure. For Ba2MnReO6, a finite energy gap can appear only when spin–orbital coupling together with on-site Coulomb interactions on Re ions are taken into account. The results explain the curve of resistivity versus temperature for Ba2MnReO6.
The first author J. Cheng works in the field of theoretical condensed matter physics from first-principles calculations at the Surface Physics Laboratory, Fudan University, Shanghai, China.