Unusual ferromagnetic superexchange in CdVO3: The role of Cd

Details Unusual ferromagnetic superexchange in CdVO3: The role of Cd Unusual ferromagnetic superexchange in CdVO3: The role of Cd

2011-04-13

arxiv.org/abs/1104.2495v2

Phys. Rev. B 84, 144429 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

11 pages, 9 figures, 5 tables. Published version with an additional explanation of methodological issues

Scientific paper

10.1103/PhysRevB.84.144429

A microscopic magnetic model of the low-pressure modification of CdVO3 is established, based on density functional theory (DFT) band-structure calculations, magnetization measurements, and quantum Monte-Carlo simulations. This compound is a rare example of a quasi-one-dimensional spin-1/2 system showing exclusively ferromagnetic exchange. The spin lattice of CdVO3 entails zigzag chains with an effective intrachain coupling J ~ -90 K and interchain couplings of Jc ~ -18 K and Ja ~ -3 K. Quantum fluctuations are partially suppressed by the sizable interchain coupling Jc that leads to an intermediate regime between one-dimensional and two-dimensional ferromagnetic systems. Apart from the peculiar spin model, CdVO3 features an unusual mechanism of ferromagnetic superexchange. The couplings largely originate from Cd 5s states mediating hoppings between half-filled and empty 3d states of V+4.

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