• Journal of the Korean Magnetics Society
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• v.23 no.1
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• pp.1-6
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• 2013

Spin-orbit coupling (SOC) effect is known to be the physical origin for various exotic magnetic phenomena in the low-dimensional systems. Recently, SOC also draws lots of attention in the study on magnetically doped thermoelectric alloys to determine their properties as the thermoelectric application as well as the topological insulator via the exact electronic structures determination near the Fermi level. In this research, aiming to investigate the spin-orbit coupling effect on the structural properties such as the lattice constants and the bulk modulus of the most widely investigated thermoelectric host material, $Bi_2Te_3$, we carried out the first-principles electronic structure calculation using the all-electron FLAPW (full-potential linearized augmented plane-wave) method. Employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), the structural optimization is achieved by varying the in-plane lattice constant fixing the perpendicular lattice constant and vice versa, to find that the SOC effect increases the equilibrium lattices slightly in both directions while it markedly reduces the bulk modulus value implying the strong orientational dependence, which are attributed to the material's intrinsic structural anisotropy.

• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.211-216
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• 2008

The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.

• Journal of the Korean Magnetics Society
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• v.21 no.1
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• pp.1-4
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• 2011

We have studied magnetic structure and magnetic anisotropy energy of cubic transition metal mono-oxide cluster FeO and MnO using OpenMX method based on density functional method. The calculation results show that the antiferromagnetic spin arrangement has the lowest energy for FeO and MnO due to the superexchange interactions. The magnetic anisotropy is only found for antiferromagnetically ordered FeO cluster, since occupied electron of 3d down-spin level induces the spin-orbit couplings with <111> directed angular momentum.

• Proceedings of the Korean Magnestics Society Conference
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• 2015.05a
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• pp.129-129
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• 2015

• Journal of the Korean Magnetics Society
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• v.26 no.2
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• pp.39-44
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• 2016

Determination of the structural, electronic, and magnetic properties of the magnetically doped bismuth-telluride alloys are drawing lots of interest in the fields of the thermoelectric application as well as the research on magnetic interaction and topological insulator. In this study, we performed the first-principles electronic structure calculations within the density functional theory for the Gd doped bismuth-tellurides in order to study its magnetic properties and magnetic phase stability. All-electron FLAPW (full-potential linearized augmented plane-wave) method is employed and the exchange correlation potentials of electrons are treated within the generalized gradient approximation. In order to describe the localized f-electrons of Gd properly, the Hubbard +U term and the spin-orbit coupling of the valence electrons are included in the second variational way. The results show that while the Gd bulk prefers a ferromagnetic phase, the total energy differences between the ferromagnetic and the antiferromagnetic phases of the Gd doped bismuth-telluride alloys are about ~1meV/Gd, indicating that the stable magnetic phase may be changed sensitively depending on the structural change such as defects or strains.

• Journal of the Korean Magnetics Society
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• v.17 no.5
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• pp.215-220
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• 2007

The superexchange interaction is introduced to explain antiferromagnetic ordering in transition metal compounds such as MnO and $MnF_2$. The anisotropic superexchange (Dzyaloshinskii-Moriya: DM) interaction can be derived by incorporating the spin-orbit interaction into the superexchange interaction. The anisotropic superexchange DM can account for the weak ferromagnetism observed in transition metal compounds such as ${\alpha}-Fe_2O_3$, $MnCO_3$, $CrF_3$.

• Journal of the Korean Magnetics Society
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• v.26 no.4
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• pp.119-123
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• 2016

We have studied electronic and magnetic structure of cubane-type Cu magnetic molecule using density functional method. The calculated density of states show that Cu has 3d $x^2-y^2$ hole orbital because of short distances between Cu atom and in-plane 4 ligand atoms. The calculated total energy with in-plane antiferromagnetic spin configuration is lower than those of ferromagnetic configurations. The calculated exchange interaction J between in-plane Cu atoms is much larger than those between out-plane Cu atoms, since the $x^2-y^2$ hole orbital ordering of Cu 3d orbitals induces strong super-exchange interaction between in-plane Cu atoms.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.81-81
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• 2012

XMCD (X-ray Magnetic Circular Dichroism)는 원형 편광 X-선의 helicity 방향이 시료의 자화 방향과 평행, 또는 반평행할 때 시료의 색이 바뀌는 현상, 즉 흡수율이 달라지는 현상이다. XMCD측정이 가지는 장점은 첫째, 이 실험이 특정 원소의 흡수선에서 이루어지기 때문에 시료 전체에서 특정 원소에 의한 자기적 성질을 분리해서 측정할 수 있을 뿐만 아니라, 같은 원소라 하더라도 다른 화학적 환경에 있는 원자들의 자기적 성질의 분리가 가능하다는 점이다. 이러한 성질로 인해 XMCD는 다른 원소들로 이루어진 다층 박막(GMR, TMR 등의 자기저항박막 구조물)의 층별 자기적 성질 연구 및 신자성물질의 자기적 성질의 고유성 연구에 많이 이용되었다. XMCD가 가지는 두 번째 장점은 sum rule을 통하여 자기 모멘트의 두 가지 성분인 궤도 모멘트(orbital moment)와 스핀 모멘트(spin moment)의 구별이 가능하다는 점이다. 이러한 장점은 수직자기 메모리 연구 및 스핀과 격자 간의 상호작용이 중요한 역할을 하는 다강체 등의 연구에 많이 이용되어 왔다. XMCD 측정이 또 다른 장점이 될 수 있는 것은 표면에 대단히 민감하다는 점이다. VSM, SQUID 등의 측정방법으로는 시료의 체적이 대단히 작은 수 ${\AA}$ 정도의 초박막에 대해서는 충분한 민감도를 가질 수 없다. 그러나, XMCD의 측정 깊이는 수십 ${\AA}$ 정도로 표면에 민감하기 때문에 이러한 초박막에 대해서도 충분한 민감도를 가질 수 있어서 SMOKE(Surface Magneto-Optical Kerr Effect)와 표면 자성연구에 있어서 독보적인 장치로 이용되어 왔다. 이러한 장점으로 인해 XMCD는 1990년대 이후 분광학적으로 활발히 이용되어 왔을 뿐만 아니라, 대단히 빠르고 신호가 큰 현상이기 때문에 최근 들어서는 자구(magnetic domain) 관찰 등을 목적으로 한 자기 현미경 및 자기현상의 동역학 연구에도 많이 응용되고 있다. 이 강연에서는 이러한 X-선 자기 원형 이색성 현상의 원리 및 실험 방법 등을 설명하겠다. 또한 몇 가지 X-선 자기 원형 이색성을 이용한 최근 몇 가지 연구도 소개하려 한다.

• Journal of the Korean Magnetics Society
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• v.22 no.2
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• pp.66-72
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• 2012

The findings of ferromagnetic superconductor have attracted much attention not only for fundamental research to investigate how the antagonistic properties of ferromagnetism and superconductivity coexist peacefully but also for potential technological applications. Firstly, in order to help for understanding the ferromagnetic superconductor, I have explained the orbital and paramagnetic pair-breaking effects of magnetic field, which breaks the superconducting Cooper pairs. In addition to such effects of magnetic field, the singlet Cooper pairs become unstable upon going through the ferromagnetic materials by the proximity effect. The proximity effect occurs at the interface of thin films composing of superconductor and ferromagnet and leads to have very short penetration depth of Cooper pairs. However, a type of odd-frequency triplet in comparison with the singlet could be very stable and has a longer effective depth. It needs to be explored for the innovative spintronic devices. Finally, various ferromagnetic superconductors coexist and the lower-dimensional materials under the Quantum confinement effect have been introduced.

• Journal of the Korean Chemical Society
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• v.24 no.2
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• pp.91-100
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• 1980

A formula for calculation of the magnetic moments for octahedral $[Ti(III)A_3B_3]$ type complexes with axial symmetry has been developed and the magnetic moments for these complexes are calculated, using the experimental values of the distortion parameters$({\delta})$, spin-orbit coupling constants and orbital reduction factors. The calculated magnetic moments for axially distorted octahedral $[Ti(III)A_3B_3]$ type complexes are in resonable agreement with the experimental valuest It is found that the calculated magnetic moments decrease as the extent of axial distortion increases and the orbital reduction factor decreases. A calculation method of the magnetic moments for octahedral $[Ti(III)A_3B_3]$ type complexes which are in a ligand field of lower than axial symmetry has also been developed and the structure of distorted octahedral $[Ti(III)A_3B_3]$ type complexes are discussed on the basis of the of the calculated magnetic moments.