• Nuclear Engineering and Technology
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• 제37권3호
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• pp.293-298
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• 2005

We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

• Journal of the Korean Physical Society
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• 제73권12호
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• pp.1884-1888
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• 2018

We have employed electron paramagnetic resonance spectroscopy and magnetization measurements in order to study the effect of Al-incorporation on the magnetic interactions in ZnO:Mn diluted magnetic semiconductors. Al-doping is shown to decrease the antiferromagnetic correlation and to increase the ferromagnetic interaction, which is attributed to the hydrogen-mediated ferromagnetic Mn complexes in our Mn-doped ZnO samples.

• Journal of Magnetics
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• 제12권2호
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• pp.68-71
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• 2007

Even a pure bulk Fe has a complicated magnetic phase and its magnetism is still needed to be clarified. In this study we investigated the magnetism of bcc and fcc bulk Fe with total energy calculations as functions of atomic volume. The full-potential linearized augmented plane wave method was adopted within a generalized gradient approximation. The ground state of bulk Fe is confirmed to be of ferromagnetic (FM) bcc. For fcc structured Fe an antiferromagnetic (AFM) state is more stable compared to FM states which exist as low spin and high spin states. The stable AFM states were found to accompany a tetragonal distortion, while the FM states remained in a cubic symmetry. At an expanded lattice constant a high spin FM state was calculated to be able to be stabilized with significant enhanced magnetic moment compared to the value of the ground state, bcc FM.

• Progress in Superconductivity
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• 제7권1호
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• pp.1-5
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• 2005

A pseudogap in the normal-state quasiparticle density of states of $high-T_c$ superconductors has been revealed in many different kinds of experiments. The existence of the pseudogap and the superconducting gap, and the correlation between them has attracted considerable attention because they are believed to be a key to understanding the mechanism of the $high-T_c$ superconductivity. The interlayer tunneling spectroscopy, excluding the surface-dependent effect, is one of the most accurate means to examine the electron spectral characteristics both in the superconducting and the normal states. In this study, a new constant-temperature intrinsic tunneling spectroscopic technique, excluding the overheating effect using the in-situ temperature monitoring combined with the digital proportional-integral-derivative control, is introduced. The implication on the $high-T_c$ superconductivity of the detailed temperature dependencies of the observed spectral weight in $Bi_{2}Sr_{2}CaCu_{2}O_{8+x}\;high-T_c$ material for overdoped and underdoped levels is discussed.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2003년도 하계학술연구발표회 및 한.일 공동심포지엄
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• pp.150-151
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• 2003

In the past years, a giant magnetoresistance (GMR) effect found in perovskite-like structured materials has attracted considerable attention among scientists and manufacturers, since, a practical point of view, the capacity of producing magnetic and sensing sensors. In a stream of this interest, further efforts to understand the underlying mechanism that leads to the GMR effect relative to the correlation between transport and magnetic properties, have been extensively devoted. In these cases, spin-glass-like behaviors are ascribed to the frustration of random competing exchange interactions, namely the ferromagnetic double-exchange interaction between Co$\^$3+/ (or Mn$\^$3+/) and Co$\^$4+/(or Mn$\^$4+/) and the antiferromagnetic one like spins. Noticeably, the distinction of spin-glass region from cluster-glass one, involved in the remarkable changes in transport and magnetic properties at a critical value of doping concentration, was observed. Magnetic anomalies in zero-field-cooled (ZFC) magnetization as well as ac magnetic susceptibility below Curie temperature T$\sub$c/ and the charge/orbital fluctuation were also realized. In this work, we present a study of magnetic properties of a deficient manganese perovskites system of La$\sub$0.6/Sr$\sub$x/MnTi$\sub$y/O$_3$, and particularly provide its new magnetic phase diagram.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1675-1680
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• 2012

Three new cyanide-bridged $Cr^{III}Mn^{II}$ binuclear complexes, $[Mn(phen)_2Cl][Cr(bpmb)(CN)_2]{\cdot}H_2O$ ($\mathbf{1}$) (phen = 1,10-phenanthroline, $bpdmb^{2-}$ = 1,2-bis(pyridine-2-carboxamido)-4-methyl-benzenate), $[Mn(phen)_2Cl][Cr(bpmb)-(CN)_2]{\cdot}H_2O$ ($\mathbf{2}$) ($bpdmb^{2-}$ = 1,2-bis(pyridine-2-carboxamido)-4,5-dimethyl-benzenate), and $[Mn(phen)_2Cl]-[Cr(bpClb)(CN)_2]{\cdot}CH_3OH{\cdot}H_2O$ ($\mathbf{3}$) ($bpClb^{2-}$ = 1,2-bis(pyridine-2-carboxamido)-4-chloro-benzenate) were obtained based on $Mn(phen)_2Cl_2$ and a series of dicyanidechromate(III) building blocks. Single crystal X-ray diffraction analysis shows the structures of the three complexes are dimeric type with two different metal centers linked by a cyanide group from corresponding dicyanidechromate(III) building block. Magnetic investigations indicate the existence of relatively weak antiferromagnetic coupling between Cr(III) and Mn(II) ions with best-fit constants $J_{CrMn}=-2.78(5)cm^{-1}$ for $\mathbf{1}$, $J_{CrMn}=-3.02(2)cm^{-1}$ for $\mathbf{2}$ and $J_{CrMn}=-2.27(3)cm^{-1}$ for $\mathbf{3}$ based on the spin exchange Hamiltonian = $-2J_{CrMn}\hat{S}_{Cr}\hat{S}_{Mn}$. The magneto-structural correlation of cyanide-bridged $Cr^{III}Mn^{II}$ complexes has been discussed at last.

• 한국자기학회지
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• 제26권2호
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• pp.39-44
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• 2016

대표적 열전물질인 비스무스 텔루라이드에 자성원자를 도핑한 합금에 대한 구조 및 전자적 그리고 자기적 성질에 관한 연구는 고효율 열전물질의 개발이라는 목적뿐만 아니라 특이한 자기적 상호작용 규명 및 위상절연체 분야에서도 큰 관심을 끌고 있다. 본 연구에서는 희토류 원자로서 매우 국소화된 f 전자를 갖는 Gd이 Bi을 치환하여 도핑된 비스무스 텔루라이드 합금의 자성 안정성을 밀도범함수(Density Functional Theory)에 입각하여 제일원리적으로 연구하기 위하여 모든 전자(all-electron) FLAPW(full-potential linearized augmented plane-wave) 방법을 이용하여 전자구조 계산을 수행하였다. 전자간 교환-상관 상호작용은 일반기울기 근사법(Generalized Gradient Approximation)을 도입하여 계산하였으며, 국소화된 f 전자를 기술하는 데 필요한 Hubbard+U 보정과 스핀-궤도 각운동량 상호작용은 제2 변분법적 방법을 이용하여 고려하였다. 계산 결과, 강자성 안정성을 보이는 Gd 덩치계와 다르게 이 합금은 강자성과 반강자성의 총에너지 차이가 ~1 meV/Gd 정도의 아주 작은 값으로 얻어져서, 그 자성 안정성은 결함이나 strain 등에 의한 구조변화에 민감하게 의존하여 변할 수 있음을 알 수 있었다. 특히 Gd 스핀자기모멘트는 덩치에서의 값에 비해 감소하였고, Gd에 가장 가까운 Te에 유도 자기모멘트가 형성되는 것으로 미루어 Te를 매개로 한 자성상호작용이 자성 안정성을 결정하는 데에 중요한 역할을 하는 것으로 예측할 수 있었다.