• 한국재료학회지
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• 제25권12호
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• pp.713-718
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• 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
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• 제1권1호
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• pp.9-13
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• 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.

• 한국자기학회지
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• 제18권6호
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• pp.206-210
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• 2008

최근의 연구에 따르면 체심입방구조(bcc)를 가지는 Rh은 상자성 상태와 약간의 에너지 차를 보이며 강자성체가 된다고 한다. 이 연구에서는 bcc Rh(001) 표면의 전자구조와 자성을 일반기울기 근사 하에서 총퍼텐셜 선형보강 평면파 에너지 띠 계산방법을 이용하여 연구하였다. 표면의 자성상태는 강자성상태를 가졌으며, unrelaxed 된 경우에 표면층의 자기모멘트는 $0.48{\mu}B$로 덩치상태의 $0.43{\mu}B$에 비해 증진되었으나, 표면 바로 밑층의 자기모멘트는 $0.23{\mu}B$으로 상당히 줄어들었다. 총에너지 및 원자힘 계산을 통해 relaxed 된 구조를 구하였는데, 이 때 표면 층은 안쪽으로, 표면 바로 밑층은 바깥 쪽으로 이동하여 원래의 층간격보다 약 7.0% 줄어들었다. 이러한 층간 간격 변화는 표면 자성을 약화시켜, 표면층과 표면 바로 밑층의 자기모멘트를 $0.36{\mu}B$ 및 $0.14{\mu}B$로 줄어들게 하였다.