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Z. A. Duriagina, N. Pavlenko*, and N. Shcherbovskikh
«Interstitial Cr Impurities in Iron: Multiferroic Properties.»
441–455 (2011)

PACS numbers: 61.50.Lt, 61.72.Bb, 66.30.-h, 71.15.Nc, 71.20.Be, 73.20.At, 75.75.-c

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr, which is periodically located at the edges of the Fe? b.c.c. cell. As shown, structural relaxa-tion leads to significant atomic displacements and results in the formation of novel high-stable magnetoelastic configura-tions with parallel chains of octahedrically arranged Fe. The enhanced magnetic polarization in the low-symmetry metallic state of such alloys can be externally controlled by addi-tional introduction of nonmagnetic impurities like nitrogen. The electronic properties of obtained interstitial alloys can have important consequences for the applications in spintronic and multifunctional devices.

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