• Proceedings of the Korean Magnestics Society Conference
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• 2011.06a
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• pp.134-135
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• 2011

The fundamental properties of $Fe_3P$ intermetallic compound was investigated in terms of the FLAPW method within GGA. The FM state of $Fe_3P$ was found to be energetically more stable compared to the NM one. It is consistent with the experiment. In addition, the calculated magnetic moments of Fe atoms were calculated to be 2.367, 1.665, and 2.104 ${\mu}B$ for FeI, FeII, and FeIII atoms, respectively.

• Proceedings of the Korean Magnestics Society Conference
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• 2012.11a
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• pp.117-118
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• 2012

In this study, the magnetic and electronic properties of ${\alpha}-Mn$ have been investigated using the all-electron FLAPW method based on the GGA. The local magnetic moment of Mn atoms are consistent with previously calculated results. Detailed discussion on the structural, magnetic, and electronic properties of ${\alpha}-Mn$ will be given.

• Journal of the Korean Magnetics Society
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• v.5 no.4
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• pp.324-334
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• 1995

앞의 논문에서 살펴 본바와 같이 밀도 범함수 이론에 바탕을 둔 제일 원리적 에너지 띠 계산 방법의 하나인 FLAPW(Full-potential Linearized Augmented Plane Wave) 방법 에 의해 표면, 계면, 초격자에서의 전자 구조및 자기적 성질, 그리고 구조적 성질이 잘 설명될수 있음을 보았다. 이러한 성공적 결과에도 불구하고 전자구조 계산 방법은 풀어야할 새로운 문제에 직면하고 있는데 그 중 중요한 것은 스핀-궤도 결합(spin-orbit coupling : SOC)을 어떻게 취급하며, 그 결과로 나타나는 자기 결정 이방성( magnetocrystallinge anisotropy : MCA)과 강자성 금속에서 나타나는 광자기적 효과를 설명하는 것이다.

• Journal of the Korean Magnetics Society
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• v.15 no.5
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• pp.257-260
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• 2005

We investigated the half-metallicity and magnetism for the zinc-blende CrS(001) surfaces by use of the full-potential linearized augmented plane wave (FLAPW) method. We considered two-types of (001) surfaces terminated by Cr (Cr-Term) and S (S-Term) atoms, respectively. From the calculated layer-by-layer density of states, it is found that both of the systems retain the half-metallicity at the (001) surfaces. The calculated magnetic moment ($4.07\;{\mu}_B$) for the CrS(S) atom in Cr-Term is enhanced considerably compared to the bulk value ($3.61\;{\mu}_B$) while that ($3.15\;{\mu}_B$) of the Cr(S-1) in S-Term is much reduced.

• Journal of the Korean Magnetics Society
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• v.1 no.2
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• pp.1-8
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• 1991

The electronic and magnetic structure of Fe overlayers on W(110) is determined by means of the all-electron local spin density full potential linearized augmented plane wave (FLAPW) method with a single slab approach. Charge and spin densities, magnetic moments, contact hyperfine fields, and layer projected density of states (LDOS) are presented. For bilayer Fe coverage, we find magnetic moments to be 2.90 and 2.30 ${\mu}_B$ for the surface and subsurface Fe layers, respectively, corresponding to a 18% enhancement of the total magnetization compared with the calculated bulk value (2.22${\mu}_B$);For monolayer coverage the moment is 2.56 ${\mu}_B$ which is enhanced by 16% compared to bulk. Unusual changes in the magnetic hyperfine interaction are found in going from a monolayer to a bilayer coverage. Comparison of the results to the theoretical ones of the clean Fe(110) to discuss the hybridization and the negative pressure effects. We discuss our results by comparing them to experimental results.

• Journal of the Korean Magnetics Society
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• v.20 no.3
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• pp.83-88
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• 2010

We investigated the electronic structure and magnetism of the (3d, 4d)-Pd alloyed c($2{\times}2$) monolayer systems, by use of the FLAPW band method. For comparison, pure 3d- and 4d-transition metal monolayers are also considered. We found that the antiferromagnetic configuration of pure V monolayers is sustained in the V-Pd alloy system, while the Ti-Pd alloy system is changed to antiferromagnetic configuration from the ferromagnetic state in pure Ti monolayer. The 4d TM (Mo, Ru, Rh)-Pd monolayers are found to be stable in ferromagnetic configurations. The magnetic moments of Ru and Rh atoms in Ru-Pd and Rh-Pd systems are almost same with those of pure Ru and Rh monolayers, while the magnetic moment of Mo atom is increased to $2.98\;{\mu}_B$ in Mo-Pd alloyed system from the value of Mo monolayer, $0.02\;{\mu}_B$.

• Journal of the Korean Magnetics Society
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• v.15 no.1
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• pp.7-11
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• 2005

A single slab in which one Ni(001) atom layer embedded between two of four Rh layers is considered to examine the oscillation of magnetic moment in each layer. The all electron total-energy full-potential linearized augmented plane wave(FLAPW) method was used to calculate the spin densities, magnetic moments, density of states(DOS), and the number of electrons within each muffin-tin(MT) sphere. The magnetic moment of the center layer Ni(C) in the system of 4Rh/Ni/4Rh is calculated to be 0.34${\mu}_B$, which is 40% have magnetic moment at the interface layers by strong band hybridization with Ni(C) when Ni(001) monolayers is inserted, and the magnetic moment shows a damped oscillation as we go from center Ni(C) layer to the surface Rh(S). From the calculated density of states, it is found that the Fermi level shifts inside the energy band of the Ni(C) in affection of Rh(001).

• Journal of the Korean Magnetics Society
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• v.22 no.5
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• pp.157-161
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• 2012

Magnetism at the interfaces of rocksalt structured half-metals, NaN and CaN were investigated by use of the first-principles band calculations. The electronic structures for the simple interface and mixed interface systems were calculated by the FLAPW (full-potential linearized augmented plane wave) method. From the calculated number of electrons in muffin-tin spheres of each atom, we found, for the simple interface system, that the magnetic moment of the N atom in the CaN (NaN) side is increased (decreased) compared to those of inner N atoms. For the mixed interface system, the magnetic moments of the interface N atoms are similar to the averaged value for the inner N atoms in CaN and NaN side. Among four interface N atoms, the N atom connected to Na atoms in the upper and down layers has the largest magnetic moment and that connected to Ca atoms has the smallest. The number of p electrons in each N atom and the calculated density of states explain well the above situation.

• Journal of the Korean Magnetics Society
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• v.18 no.3
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• pp.85-88
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• 2008

We calculated the electronic structures of substituted cobalt nitrides, that is $FeCo_3N$ and $NiCo_3Ni$, by using the all electron fullpotential linearized augmented plane-wave (FLAPW) energy band method, and investigated the influence on the magnetic properties of $Co_4N$ 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 $Co_4N$. The magnetic moments of Fe and Ni atoms in $FeCo_3N$ and $NiCo_3Ni$ are 3.086 and $0.795\;{\mu}_B$, and they have the localized nature of magnetism.

• Journal of the Korean Magnetics Society
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• v.16 no.2
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• pp.111-114
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• 2006

We investigated the magnetism and electronic structures for the layered structures consisting of (110) layers of zinc-blende CrAs and MnAs. We calculated the electronic structures for $(CrAs)_3(MnAs)_3(110)$ superlattice consisted of alternating three layers of CrAs(110) and MnAs(110) by the full-potential linearized augmented plane wave (FLAPW) method. The calculated magnetic moment of Cr in interface layer ($3.07\;\mu_B$) was slightly larger than that of Cr atom in center layer ($3.06\;\mu_B$), while that of interface Mn atom ($3.74\;\mu_B$) was slightly smaller than the value of Mn atom in center layer ($3.76\;\mu_B$). The electronic structure and half-metallicity in this superlattice were discussed using the calculated density of states.