Electronic and Magnetic Structure of Fe_4N
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概要
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The spin-polarized band calculation for Fe.N has been performed with use ofLMTO-ASA method in the frame of local spin density functional formalism. Thecalculated magnetic moments on the two unequal Fe sites are in good agreement withthe experimental values reported previously. The N atom not only brings about thesemagnetic moments for the y-phase Fe lattice through the magnetovolume effect, butalso prevents the exchange-splitting by helping the hopping of the electrons. Thedown spin electrons are distributed more in face-centered Fe, Fell, than in corneredFe, Fel. This gives the larger magnetic moment to Fel site. In addition, we have madea comparison of the charge density of an N atom in Fe.N and the one of a free Natom within the atomic sphere. The result indicates that the N atoms in Fe.N play arole of an acceptor for electrons.lit;.n.. ' rnagnetovolume lLMTO method, band calculations, LSD functional approxumatuon, Fe.nitrides, the electronic structure, the rnagnetuc moments,
- 社団法人日本物理学会の論文
- 1991-06-15
著者
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Sakuma Akimasa
Magnetic & Electronic Materials Research Laboratory Hitachi Metals Ltd.
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Sakuma Akimasa
Magnetic & Electronic Materials Research Laboratory Hitachi Metal Ltd
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