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Pseudo-half-metalicity in the double perovskite Sr$_2$CrReO$_6$ from density-functional calculations

G. Vaitheeswaran·V. Kanchana·A. Delin
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Abstract

The electronic structure of the spintronic material Sr$_2$CrReO$_6$ is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr$_2$CrReO$_6$ to be half-metallic with a magnetic moment of 1 $μ_B$. When spin-orbit coupling is included, the half-metallic gap closes into a pseudo-gap, and an unquenched rhenium orbital moment appears, resulting in a significant increase of the total magnetic moment to 1.28 $μ_B$. This moment is significantly larger than the experimental moment of 0.9 $μ_B$. A possible explanation of this discrepancy is that the anti-site disorder in Sr$_2$CrReO$_6$ is significantly larger than hitherto assumed.

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G. Vaitheeswaran, V. Kanchana, A. Delin. 2004-09-16. Pseudo-half-metalicity in the double perovskite Sr$_2$CrReO$_6$ from density-functional calculations. https://doi.org/10.1063/1.1855418

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