Physics – Condensed Matter – Materials Science
Scientific paper
2001-06-19
Phys. Rev. B 64, 092413 (2001)
Physics
Condensed Matter
Materials Science
13 pages, 2 figures; to be published in Phys. Rev. B on 1st Sept. Title and Bylines are added to the revised version
Scientific paper
10.1103/PhysRevB.64.092413
A clear physics picture of TbBaCo$_{2}$O$_{5.5}$ is revealed on the basis of density functional theory calculations. An antiferromagnetic (AFM) superexchange coupling between the almost high-spin Co$^{3+}$ ions competes with a ferromagnetic (FM) interaction mediated by both p-d exchange and double exchange, being responsible for the observed AFM-FM transition. And the metal-insulator transition is accompanied by an xy/xz orbital-ordering transition. Moreover, this picture can be generalized to the whole lanthanide series, and it is predicted that a few room-temperature magnetoresistance materials could be found in LnBa$_{1-x}$A$_{x}$Co$_{2}$O$_{5+\delta}$ (Ln=Ho,Er,Tm,Yb,Lu; A=Sr,Ca,Mg).
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