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BAO Mingli, XIE Wenhui, ZHAO Zhenjie. Structure and magnetic properties of (Fe1-x Nx)4Nfrom First Principles[J]. Journal of East China Normal University (Natural Sciences), 2009, (4): 131-136.
Citation:
BAO Mingli, XIE Wenhui, ZHAO Zhenjie. Structure and magnetic properties of (Fe1-x Nx)4Nfrom First Principles[J]. Journal of East China Normal University (Natural Sciences), 2009, (4): 131-136.
BAO Mingli, XIE Wenhui, ZHAO Zhenjie. Structure and magnetic properties of (Fe1-x Nx)4Nfrom First Principles[J]. Journal of East China Normal University (Natural Sciences), 2009, (4): 131-136.
Citation:
BAO Mingli, XIE Wenhui, ZHAO Zhenjie. Structure and magnetic properties of (Fe1-x Nx)4Nfrom First Principles[J]. Journal of East China Normal University (Natural Sciences), 2009, (4): 131-136.
The structural and magnetic properties of the antiperovskite (Fe1-x Nx)4N compounds were investigated by employing a full potential linearized augmented plane wave method (FPLAPW)．The dependence of lattice constants on the content of Ni was calculated．The calculated results of total energy imply that Ni prefers to occupy the corner sites rather than the facecenter sites．The investigation of the dependence of the binding energy of (Fe1-x Nx)4N on the Ni content indicates that the stabilization of ( (Fe1-x Nx)4N increases firstly and then decreases. The compound reaches the most stabilization at x=0.25．After x0.75, it becomes unstable, which is agreed with the result of experiment very well．The effects of different exchange correlation potentials on the magnetic moment were discussed.
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