Relations of electronic energies and magnetic moments of tetra-3d metal (Mn, Fe, Co and Ni) nitrides calculated using a plane-wave basis method

Geometrical optimization of tetra-3d metal nitrides (Mn 4N, Fe 4N, Co 4N, and Ni 4N) has been performed and the relations of their energies ( E) and their total magnetic moments ( M) are obtained by plane-wave-basis density-functional calculations without any assumption of specific spin arrangement....

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2010-09, Vol.322 (18), p.2665-2669
Main Authors: Imai, Yoji, Takahashi, Yasuhiko, Kumagai, Toshiya
Format: Article
Language:English
Subjects:
Calculation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electrodes
Electron density of states and band structure of crystalline solids
Electron states
Electronic energy
Electronic transport in condensed matter
Electronics
Exact sciences and technology
Ferrimagnetic
Ferromagnetism
Ground state
Magnetic moment
Mathematical analysis
Metal nitride
Metal nitrides
Nitrides
Physics
Semiconductor compounds
Spin polarized transport
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Summary:Geometrical optimization of tetra-3d metal nitrides (Mn 4N, Fe 4N, Co 4N, and Ni 4N) has been performed and the relations of their energies ( E) and their total magnetic moments ( M) are obtained by plane-wave-basis density-functional calculations without any assumption of specific spin arrangement. The E vs. M relations obtained for Fe 4N and Mn 4N have a bimodal character. The ground state of Fe 4N is a high-spin state, which would correspond to the ferromagnetic character, while that of Mn 4N is a low-spin state, which would correspond to the observed ferrimagnetic character. Lattice constants and total magnetic moments of these tetra-3d metal nitrides are almost accurately predicted. From the spin-polarized densities of states curves, Co 4N would have the largest spin polarization ratio of 0.88, which suggests Co 4N can be a candidate material for ferromagnetic electrodes for spin-injection.
ISSN:0304-8853
DOI:10.1016/j.jmmm.2010.04.004