• Bulletin of the Korean Chemical Society
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• 제33권7호
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• pp.2338-2340
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• 2012

The spin exchange parameters of $VOSb_2O_4$ were evaluated by performing energy-mapping analysis based on density functional calculations. The spin exchange interaction between the nearest-neighbor $V^{4+}$ ions is strongly antiferromagnetic while other interactions are negligible. Thus, the magnetic structure of $VOSb_2O_4$ is best described by a spin-1/2 Heisenberg antiferromagnetic chain with no spin frustration.

• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.467-471
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• 2011

Spin exchange interactions of $(C_2N_2H_{10})[Fe(HPO_3)F_3]$ were examined by performing a spin dimer analysis based on extended Huckel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths $J_1$ and $J_2$ in $(C_2N_2H_{10})[Fe(HPO_3)F_3]$. In the super-superexchange path $J_2$ magnetic orbital interactions between eg-block levels are much stronger than those from $t_{2g}$-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path $J_2$ is much stronger than that of $J_1$.

• Bulletin of the Korean Chemical Society
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• 제29권1호
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• pp.122-126
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• 2008

The magnetic properties of the organic/inorganic hybrid copper-methylenediphosphonate, Cu2(O3PCH2PO3) were examined by performing the spin dimer analysis based on the extended Hckel tight binding method. In Cu2(O3PCH2PO3) the CuO3 chains made up of edge-sharing CuO5 square pyramidal units are inter-linked by O-P-O bridges. The Cu-O-Cu superexchange interactions of the CuO3 chains are negligibly weak compared with the Cu-O…O-Cu super-superexchange interactions that occur between the CuO3 chains. The spin exchange interactions of Cu2(O3PCH2PO3) are dominated by three super-superexchange interactions, which leads to a three-dimensional antiferromagnetic spin lattice. The strongest spin exchange interactions form isolated spin dimers, which suggests that, to a first approximation, the magnetic properties can be described in terms of an isolated spin dimer model.

• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1665-1668
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• 2010

The spin exchange interactions of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ were examined by spin dimer analysis based on extended Huckel tight binding method. The strongest spin exchange interaction occurs through the super-superexchange path $J_2$ and the second strongest spin exchange interaction occurs through the superexchange interaction path $J_1$. There are two strongly interacting spin exchange paths in $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$. Therefore, magnetic susceptibility curve of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ can be well reproduced by an alternating onedimensional antiferromagnetic chain model rather than an isolated spin dimer model.

• Bulletin of the Korean Chemical Society
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• 제15권5호
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• pp.347-349
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• 1994

The Oguchi theory of antiferromagnetism has been modified for antiferromagnetically interacting spin-pair systems with anisotropic exchange interaction. The parallel and perpendicular susceptibilities $({\chi}_{\parallel}\;and\;{\chi}_{\perp})$ have been expressed as functions of exchange interactions $(J_z\;and\;{\gamma}=J_x/J_z)$, anisotropic molecular field parameters $({\kappa}\;and\;{\kappa}_x)$, $g_z\;and\;g_x$. In contrast to the previous theories, the parallel susceptibilities are not the same as the perpendicular susceptibilities above Neel temperature $T_N$.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.963-968
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• 2008

For the [$Cr_2(H_2tmp)_2Cl_4$] compound, simplified models with two bridging methoxo ligands have been studied. The influence of the bridging Cr-O-Cr bond angles on the exchange coupling between metal atoms in the model compound has been analyzed by means of density functional calculations with the broken-symmetry approach. Coupling constant calculated for the full structure is in good agreement with the experimentally reported value, confirming the validity of the computational strategy used in this work to predict the exchange coupling in a family of related dinuclear Cr(III) compounds. The calculations indicate a good correlation between the calculated coupling constant and the sum of the squared energy gap of three pairs of metal $t_{2g}$ OMSOs with a limited variation of the Cr-O-Cr angle. The spin density distribution and the mechanism of magnetic coupling interactions are discussed.

• 한국자기학회지
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• 제27권4호
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• pp.140-144
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• 2017

Co 원자 4개를 포함한 cubane 구조의 분자자성체의 전자구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 계산된 결과, Co 원자는 +2가를 가지며, 강한 내부 원자의 교환상호작용으로 high-spin 상태를 보여주었다. 스핀배열에 따른 총 에너지 계산에서 수직을 이루는 Co 원자 사이는 강자성, 더 큰 각도를 이루는 Co 원자 사이는 반강자성 교환상호작용이 일어남을 보여주었다. 이러한 원인은 $Co^{+2}(3d^7)$ 원자 사이의 초교환상호작용으로 설명할 수 있었었고, Co 분자자성체는 AFM1 = [${\uparrow}{\uparrow}{\downarrow}{\downarrow}$] 스핀구조를 가지고 있었다.

• 한국자기학회지
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• 제5권5호
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• pp.515-518
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• 1995

We have studied the magnetization in fields up to 1T at 5K, the saturation magnetization dependence on temperature and the temperature dependence of AC-susceptibility at very low fields (5mOe to 50mOe) of glassy $Fe_{91-x}Zr_{7}B_{2}Ni_{x}$ (x = 0, 5, 10, 15) alloys. The temperature dependence of the magnetization follows the predictions of spin wave excitations with long wavelengths. At zero Ni concentration there is a clear competition between ferromagnetic and antiferromagnetic interactions giving rise to spin-glass behaviour. The addition of Ni drastically modifies the magnetic properties: the antiferromagnetic exchange coupling is reduced and finally disappears, the spin wave stiffness increases from 39.5 to $87.3\;meV{\AA}^{2}$ and To increases from 230 K to 478 K. We develop a simple model to quantify the competing interactions and to relate the antiferromagnetically coupled Fe moments to the Ni concentration. We find that the initial susceptibility increases with increasing Ni content along with a decrease of the temperature dependence.

• 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.

• 한국자기학회지
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• 제24권4호
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• pp.97-100
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• 2014

분자자성체 Mn-dimer의 전기구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 계산 된 결과, 전자구조는 벌크 MnO와 비슷한 Mn 주위의 4개의 산소 원자에 의해 $t_{2g}$, $e_g$ 에너지 준위로 분리되어 있었다. 적은 수의 배위원자로 이 결정장 분리는 작았디. 총에너지 계산에서는 반강자성적 상호작용이 낮은 에너지를 가지고 있었다. 계산 된 $Mn^{+2}$ 원자 사이의 교환상호작용 크기는 다른 Mn-O 분자자성체보다 한 단위 큰 값을 얻었다. 이 원인은 Mn 3d 사이의 직접 상호작용과 Mn-O의 강한 결합으로 인한 초교환상호작용의 결과이다.