• 한국자기학회지
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• 제19권3호
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• pp.81-84
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• 2009

상관효과 U가 전자구조와 자성에 미치는 영향을 검토하기 위하여 대표적 자성물질인 철의 덩어리, 단층 및 사슬 구조에 대해 연구하였다. 이를 위하여 U = 3 eV로 택하여, 총 퍼텐셜 보강 평면파동 에너지 띠 방법을 이용하여 LDA+U 및 GGA+U 근사 하에 전자구조 계산을 수행하였다. 비교를 위하여 LDA 및 GGA를 이용한 계산도 수행하였다. 그 결과 U의 효과를 포함시켰을 때 덩어리 철의 경우 자기모멘트가 $0.3{\mu}_B$ 증가하여 실험값이나 LDA 및 GGA 계산에 비해 과다하게 계산되는 것으로 나타났으나, 단층이나 사슬의 경우는 그렇게 큰 차이를 보이지 않았다. 이로부터 전자구조 계산 시대상 계에 따라 U의 효과를 적절히 고려하여야 함을 알았다.

• Nuclear Engineering and Technology
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• 제53권2호
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• 한국자기학회지
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• 제19권5호
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• pp.161-164
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• 2009

주기적 결함이 철 단층의 자성에 미치는 영향을 탐구하기 위해 전전자 총퍼텐셜 보강평면파 에너지 띠 방법을 이용하여 전자구조를 계산하였다. 결함은 원자 한 개가 빈 점결함, 각기 3개, 5개, 7개의 원자자리가 비어 있는 I 자형, + 모양, H 자 모양을 고려하였다. 빈자리에 가까이 있는 철 원자의 자기모멘트가 가장 컸으며, 결함의 원자수가 증가할수록 그 값도 증가하여, 점결함의 경우 3.08 보어마그네톤이었으며, I 자형, + 모양 및 H자 모양의 경우 각기 3.09, 3.15, 3.30 보어마그네톤이었다.

• Journal of Magnetics
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• 제15권2호
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• pp.45-50
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• 2010

We investigated the magnetism of vanadium monolayers on a Pd(001) surface. The electronic structure and the magnetic properties of the V/Pd(001) system were determined with the use of the full-potential linearized augmented plane-wave method within the general gradient approximation. Three magnetic configurations were studied: non-, ferro-, and antiferromagnetic. From the total energy calculations, we found that the V/Pd(001) system is the most stable in the antiferromagnetic configuration. The importance of relaxation on the magnetic properties of the systems was also studied. It was found that the Pd(001) surface covered with a V monolayer undergoes considerable relaxation in which the spacing between Pd layers increases in all three magnetic configurations. Contrary to the Pd interlayer spacing, the distance between the V overlayer and the topmost Pd layer is reduced. The interlayer spacing between the V overlayer and the Pd surface layer is the largest for the antiferromagnetic configuration. In the relaxed antiferromagnetic structure, the magnitude of the calculated magnetic moments on the V atoms was $1.31\;{\mu}_B$. The presence of the vanadium monolayer does not affect the paramagnetic properties of the Pd(001) surface.

• 한국인터넷방송통신학회논문지
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• 제10권5호
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• pp.237-244
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• 2010

본 논문에서는 CATR(Compact Antenna Test Range)을 위한 반사경 시스템으로 파라볼릭 원통형 복반사경 시스템을 해석하였다. 시험영역의 근접전계는 물리광학법(Physical Optics)을 적용하여 계산하였다. CATR은 균일한 평면파 제공을 위하여 최소한의 진폭과 위상 리플(ripple)을 가져야 하며 교차편파 또한 작아야 한다. 따라서 본 논문에서는 부반사경의 위치와 시험영역의 위치에 따른 근접전계 패턴을 구하여 전계의 리플, 테이퍼와 교차편파를 고찰하였다. 본 논문의 해석결과는 파라볼릭 원통형 복반사경 시스템으로 구성된 CATR 설계에 충분히 이용될 수 있을 것으로 생각된다.

• 대한기계학회논문집A
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• 제24권5호
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• pp.1175-1182
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• 2000

Diffraction systematically causes error in acoustic measurements. Most probes are designed to reduce this phenomenon. On the contrary, this paper proposes a spherical probe a] lowing acoustic inten sity measurements in three dimensions to be made, which creates a diffracted field that is well-defined, thanks to analytic solution of diffraction phenomena. Six microphones are distributed on the surface of the sphere along three rectangular axes. Its measurement technique is not based on finite difference approximation, as is the case for the ID probe but on the analytic solution of diffraction phenomena. In fact, the success of sound source identification depends on the inverse models used to estimate inverse diffraction phenomena, which has nonlinear properties. In this paper, we propose the concept of nonlinear inverse diffraction modeling using a neural network and the idea of 3 dimensional sound source identification with better performances. A number of computer simulations are carried out in order to demonstrate the diffraction phenomena under various angles. Simulations for the inverse modeling of diffraction phenomena have been successfully conducted in showing the superiority of the neural network.

• Journal of Magnetics
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• 제13권4호
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• pp.124-127
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• 2008

The magnetic and electronic properties of Ni impurity in bcc Fe ($Ni_1Fe_{26}$) are investigated using the full potential linearized augmented plane wave (FLAPW) method based the generalized gradient approximation (GGA). We found that the Ni impurity in bcc Fe increases both the lattice constant and the magnetic moment of bcc Fe. The calculated equilibrium lattice constant of $Ni_1Fe_{26}$ in the ferromagnetic state was 2.84 A, which is slightly larger than that of bcc Fe (2.83 ${\AA}$). The averaged magnetic moment per atom of $Ni_1Fe_{26}$ unit cell was calculated to be $2.24{\mu}_B$, which is greater than that of bcc Fe (2.17 ${\mu}_B$). The enhancement of magnetic moment of $Ni_1Fe_{26}$ is mainly contributed by the nearest neighbor Fe atom of Ni, i.e., Fe1, and this can be explained by the spin flip of Fe1 d states. The density of states shows that Ni impurity forms a virtual bound state (VBS), which is contributed by Ni $e_{g{\downarrow}}$ states. We suggest that the VBS caused by the Ni impurity is responsible for the spin flip of Fe1 d states.

• Journal of Magnetics
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• 제13권4호
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• pp.115-119
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• 2008

The authors predicted that $Co_2HfSi$, a $Co_2$-based full Heusler alloy, is being a half-metallic ferromagnet by first-principles calculations using the all electron full-potential linearized augmented plane wave method which adopts the generalized gradient approximation. The integer value of the calculated total magnetic moment of 2.00 ${\mu}_B$ per formula unit and a spin gap of 0.69 eV in spin down state confirmed the half-metallicity of bulk $Co_2HfSi$. For the $Co_2HfSi$(001) surface, we considered two possible surface terminations, namely, Co terminated and HfSi terminated surfaces. It was found that half-metallicity was retained at the HfSi-terminated surface but not at the Co-terminated surface. The magnetic moment of surface Co atoms in the Co-terminated surface was slightly lower than that of Co atoms in deep inner-layers, whereas the magnetic moments of Hf and Si atoms at the HfSi-terminated surface were almost same as those in deep inner-layers.

• Journal of Magnetics
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• 제6권3호
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• pp.80-82
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• 2001

We have investigated magnetism of $Fe_2 /Ir_4$(001) superlattice in terms of a first-principles calculation by using an all-electron full-potential linearized augmented plane-wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two magnetic states, the ferromagnetic (FM) and antiferromagnetic (AFM) coupled states between the Fe layers. It was found that the FM state was energetically more stable than the AFM one by 0.166 eV. Calculated magnetic moments of the Fe layers were, in absolute values, 2.45$\mu_B$ and 2.30 $\mu_B$for the FM and AFM states, respectively. We also found that the Ir layers had very small magnetic moments less than 0.1 $\mu_B$ for both magnetic states. In all the magnetic states, the subinterface Ir layers were coupled antiferromagnetically to the interface Ir layers, while the interface Ir layers were always coupled frerromagnetically to the interface Fe layers. These results contradicted to recent experimental reports of magnetically "dead"Fe layers in Fe/Ir superlattices for which the Fe layer thickness was less than two atomic layers. We attributed that the experimentally observed "dead"Fe layers were due to possible interdiffusion between Ir and Fe layers.en Ir and Fe layers.

• Journal of Magnetics
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• 제7권4호
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• pp.132-137
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• 2002

The electronic structures and magnetism of the non-oxide perovskite MgCFe$_3$(001) surface were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). We considered both of the MgFe terminated (MgFe-Term) and the CFe terminated (CFe-Term) surfaces. We found that the minority spin d-bands of Fe(S) of the MgFe-Term are strongly localized and Fermi level (EF) lies just below the sharp peak of the minority spin d-band of Fe(S), while the minority spin d-bands of Fe(S) of the CFe-Term are not localized much and Fermi level (E$_F$) lies in the middle of two peaks of the minority spins. The majority Fe(S) d-band width of MgFe- Term is narrower than that of the CFe-Term. It is found that the magnetic moment of Fe(S) of the MgFe- Term is 2.51 ${\mu}$$_B$, which is much larger than that of 1.97 ${\mu}$$_B$ of the CFe-Term.