Overcoming magnetic frustration and promoting half-metallicity in spinel CoCr2O4 by doping with Fe
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 22, 224417Article in journal (Refereed) PublishedText
In this paper, we present a systematic study of the effects of Fe doping on the electronic and magnetic structures of spinel CoCr2O4 by ab initio density functional theory and atomistic spin dynamics calculations. Our calculated magnetic structure for pristine CoCr2O4 correctly reproduces the experimental one with a q-vector of (0.67, 0.67,0.0), establishing the accuracy of the calculated interatomic exchange interactions. We show that the noncollinear spin structure with a nonzero q-vector in the spinel structure is driven towards collinearity by Fe doping by a complex interplay between interatomic exchange interactions. In the inverse spinel structure with 100% Fe doping, a collinear antiferromagnetic order develops along with a half-metallic electronic structure, which evolves due to the chemical disorder between Fe and Co in the B sites described by the coherent potential approximation. This is a comprehensive theoretical study to understand the evolution of magnetic and electronic properties of multiferroic CoCr2O4 doped with Fe.
Place, publisher, year, edition, pages
2015. Vol. 92, no 22, 224417
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-274283DOI: 10.1103/PhysRevB.92.224417ISI: 000366500100006OAI: oai:DiVA.org:uu-274283DiVA: diva2:900133
FunderCarl Tryggers foundation Swedish Research CouncilEU, European Research CouncilSwedish National Infrastructure for Computing (SNIC)