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Half-metallic ferromagnetism in the hypothetical RbN and CsN compounds: First-principles calculations

Authors
Journal
Computational Materials Science
Publisher
Elsevier
Volume
67
Identifiers
DOI: 10.1016/j.commatsci.2012.09.015
Keywords

Abstract

Abstract We report a first-principles study of the hypothetical RbN and CsN compounds. The spin-polarized calculations indicate that these materials are half-metallic ferromagnets and exhibit an integer magnetic moment of 2μB. The most important property in these alkaline metal nitrides is that the half-metallicity is originated from the polarization of the p-N orbitals not present in the conventional transition metal or rare earth nitrides. We find also that the half-metallicity is maintained in the zinc-blende structure on a wide range of lattice constant. This offers the possibility to growth such materials on various semiconductor substrates.

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