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The electronic structure and magnetism of a rocksalt FeN(001) surface: A density functional study
Lee, J. I.,Bialek, B.,Kim, I. G. WILEY-VCH Verlag 2007 Physica Status Solidi. B Vol.244 No.12
<P>We investigated the electronic structure and magnetism of the rocksalt FeN(001) surface. We considered both the ferromagnetic and antiferromagnetic configurations. We calculated the electronic structure using the full-potential linearized augmented plane wave method within generalized gradient approximation. We found that the antiferromagnetic phase is more stable than the ferromagnetic one, as in bulk, with an energy difference of 0.14 eV per the considered slab. The magnetic moments of the Fe atoms in the antiferromagnetic phase slab are 2.90 μ<SUB>B</SUB>, −2.26 μ<SUB>B</SUB> and 2.37 μ<SUB>B</SUB> for the surface, subsurface, and center layers, respectively, while the values for the ferromagnetic one are 2.85 μ<SUB>B</SUB>, 1.81 μ<SUB>B</SUB>, and 2.37 μ<SUB>B</SUB>, respectively. The detailed electronic structures for ferromagnetic and antiferromagnetic phases are compared and discussed with the calculated spin-densities and density of states. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)</P>
The Electronic Structure and Magnetism of bcc Rh(001) Surface
조이현(L.H. Cho),B. Bialek,이재일(J. I. Lee) 한국자기학회 2008 韓國磁氣學會誌 Vol.18 No.6
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 μ<SUB>B</SUB>, is slightly increased comparing with the bulk value, 0.41 μ<SUB>B</SUB> while the value of the subsurface layer, 0.23 μ<SUB>B</SUB>, 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 μ<SUB>B</SUB>. Since the spin polarization of the subsurface layer is only 0.14 μ<SUB>B</SUB>, it is concluded that the bcc Rh(001) surface is rather weakly ferromagnetic.
Heusler 화합물과 Zinc-blende 구조를 가지는 반쪽금속으로 이루어진 초격자의 전자구조와 자성
조이현(Lee-Hyun Cho),B. Bialek,이재일(Jae Il Lee) 한국자기학회 2008 韓國磁氣學會誌 Vol.18 No.5
The electronic structure and magnetism of superlattice systems consisted of Heusler compound Co₂MnSi (CMS) and zinc-blende MnAs (MA) are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. Four superlattice systems are considered, that is CMS(m)/MA(n), where m and n, being either 2 or 4, denote the number of alternatingly arrayed layers of the compounds in a superlattice along [001] direction. From the calculated total magnetic moments as well as the total density of states, it is found that neither of the four systems is half-metallic. It is also found that the Mn atoms are antiferromagnetically coupled in the systems of CMS2/MA2 and CMS2/MA4. The total and atom-resolved density of states of the four superlattices are compared with those of the bulk Co₂MnSi and MnAs, and the influences of the change in the systems symmetry on the magnetism and half-metallicity are discussed.
페로브스카이트 구조를 가지는 FeCo₃N과 NiCo₃N의 전자구조와 자성
송기명(Ki Myung Song),B. Bialek,이재일(Jae Il Lee) 한국자기학회 2008 韓國磁氣學會誌 Vol.18 No.3
We calculated the electronic structures of substituted cobalt nitrides, that is FeCo₃N and NiCo₃Ni, by using the all electron fullpotential linearized augmented plane-wave (FLAPW) energy band method, and investigated the influence on the magnetic properties of Co₄N due to the substitution of Co atom located at corner sites by iron and nickel atoms. We found that the magnetic moments of CoII atoms located at the face-center positions in these compounds are almost same to that of Co₄N. The magnetic moments of Fe and Ni atoms in FeCo₃N and NiCo₃Ni are 3.086 and 0.795 μ<SUB>B</SUB>, and they have the localized nature of magnetism.