MATAR, Samir F.

doi:10.1016/j.jmmm.2014.05.017

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Journal of Magnetism and Magnetic Materials. 2014, vol. 368, p. 105-110

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Isoelectronic with CrO2, CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO4-type, characterized by short covalent Cr-N and long ionic Cr-F distances. Like CrO2 it is a half-metallic ferromagnet with M=2 μB/FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO2. The chemical bonding properties point to prevailing covalent Cr-N versus ionic Cr-F bonding. Different synthesis routes are examined.< Leer menos

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In silico CrNF, a half-metallic ferromagnetic nitride-fluoride mimicking CrO2

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