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 ZnFe2O4 and Fe3O4 were evaluated by using in the semi-infinite real lattices containing only one surface. For the normal spinel ZnFe2O4, the(100), which consisted of tetrahedral coordinated Zn2+ was electrostatically the most stable surface. But, for the inverses pinel Fe3O4, the(111), which consisted of tetrahedral coordinated Fe3+and octahedral coordinated Fe2+ was electrostatically the most stable surface.

1. 서 론
2. 실험 방법
3. 결과 및 고찰
4. 결 론
References

• 신형섭(가야대학교 안경광학과) | Hyung-Sup Shin
• 손정호(가야대학교 항만물류학부) | Jeongho Sohn Corresponding author