• Nuclear Engineering and Technology
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• v.37 no.3
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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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• v.73 no.12
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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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• v.12 no.2
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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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• v.7 no.1
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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.

• Proceedings of the Korean Magnestics Society Conference
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• 2003.06a
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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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• v.33 no.5
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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.

• 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.