• Korean Journal of Materials Research
• /
• v.25 no.12
• /
• pp.713-718
• /
• 2015

A new method is proposed for the calculation of the unrelaxed surface energy of spinel ferrite. The surface energy calculation consists of (1) setting the central and computational domains in the semi-infinite real lattice, having a specific surface, and having an infinite real lattice; (2) calculation of the lattice energies produced by the associated portion of each ion in the relative domain; and (3) dividing the difference between the semi-infinite lattice energy and the infinite lattice energy on the exposed surface area in the central domain. The surface energy was found to converge with a slight expansion of the domain in the real lattice. This method is superior to any other so far reported due to its simple concept and reduced computing burden. The unrelaxed surface energies of the (100), (110), and (111) of $ZnFe_2O_4$ and $Fe_3O_4$ were evaluated by using in the semi-infinite real lattices containing only one surface. For the normal spinel $ZnFe_2O_4$, the(100), which consisted of tetrahedral coordinated $Zn^{2+}$ was electrostatically the most stable surface. But, for the inverses pinel $Fe_3O_4$, the(111), which consisted of tetrahedral coordinated $Fe^{3+}$ and octahedral coordinated $Fe^{2+}$ was electrostatically the most stable surface.

• Journal of Magnetics
• /
• v.1 no.1
• /
• pp.9-13
• /
• 1996

The effects of surface relaxation on surface and interface magnetism in Fe/Cr (001) are investigated using the highly precise all-electron total-energy full-potential linearized augmented plane wave method. The Fe-Cr interlayer spacing is deter-mined by total-energy calculation and it is found to be relaxed downward by 18%. For the relaxed system, the magnetic moment of surface Fe is highly suppressed to be $1.72\mu_B$compared to the unrelaxed case ($2.39\mu_B$). This reduction of magnetic moment is considered as a result of the enhanced hybridization between Fe-d and Cr-d states, which can be seen from the calculated density of states. This work suggests the importance of effect of relaxation to the surface and interface magnetism in Fe/Cr system.

• Journal of the Korean Magnetics Society
• /
• v.18 no.6
• /
• pp.206-210
• /
• 2008

According to the recent reports the bulk bcc Rh is ferromagnetic with a small difference of energy compared to paramagnetic state. In this study, the electronic structure and magnetism for bcc Rh(001) surface are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. It is found that the surface ferromagnetic state is preferable over the paramagnetic one. For unrelaxed system, the magnetic moment of the surface layer, $0.48{\mu}B$, is slightly increased comparing with the bulk value, $0.41{\mu}B$ while the value of the subsurface layer, $0.23{\mu}B$, is much smaller than the bulk value. The total energy and atomic force calculations show that the surface layer is relaxed downward and the subsurface layer moves upward to reduce the layer distance between the surface and subsurface layers by 7.0 %. The relaxation effect leads to weakening the surface magnetic properties. Specifically, the value of the magnetic moment of the surface atom is decreased to $0.36{\mu}B$. Since the spin polarization of the subsurface layer is only $0.14{\mu}B$, it is concluded that the bcc Rh(001) surface is rather weakly ferromagnetic.