• Bulletin of the Korean Chemical Society
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• v.7 no.4
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• pp.299-304
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• 1986

Master formulas for overlap integrals and the dipole moments involving |4p > atomic orbitals have been derived by the expansion method for spherical harmonics. The radial integrals for the hyperfine interaction have also been derived for |4p > atomic orbitals. The calculated values of the overlap integrals and dipole moment matrix elements by the expansion method for spherical harmonics for a hypothetical NO molecule are exactly in agreement with those of Mulliken's method. The radial integrals for the hyperfine interaction may be used to calculate the chemical shift for |4p > atomic orbitals.

• Journal of the Korean Magnetics Society
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• v.9 no.6
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• pp.271-277
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• 1999

Amorphous $Fe_{83}B_9Nb_7Cu_1$ alloy has been studied by M$\"{o}$ssbauer spectroscopy. Revised Vincze method was used and distributions of hyperfine field, isomer shift, and quadrupole line broadening of the sample at various temperatures have been evaluated and Curie temperature and $H_{hf}\;(0)$ were calculated to be 393 K and 231 kOe, respectively. Temperature variation of reduced average hyperfine field shows a flattered curvein comparison with the Brillouin curve for S=1. This behavior can be explained on the basis of Handrich molecular field model, in which the parameter Δ, which is a measure of fluctuation in exchange interactions, is assumed to have the temperature dependence ${Delta}=0.75-0.64{\tau}+0.47{\tau}^2$ where $\tau$ is $T/T_C$. At low temperature, the average hyperfine field can be fitted to $H_{hf}\;(T)=H_{hf}\;(0)\;[1-0.44\;(T/T_C)^{3/2}-0.28(T/T_C)^{5/2}-… ]$, which indicates the presence long wave length spin wave excitations. At temperature near TC, reduced average hyperfine field varies as $1.00\;[1-T/T_C]^{0.39}$. It is also found that half-width of the hyperfine field distribution was 102 kOe (3.29 mm/s) at 13 K and decreased monotonically as temperature increased. Above the Curie temperature, an average quadrupole splitting value of 0.43 mm/s was found. Average line broadening due to quadrupole splitting distribution was 0.31 mm/s at 13 K and decreases monotonically to 0.23 mm/s at 320 K, whereas that due to the isomer shift distribution is 0.1 mm/s at 13 K and 0.072 mm/s at 320 K, which is much smaller than that of both hyperfine field and quadrupole splitting. The temperature dependence of the isomer shift can be fitted within the harmonic approximation to a Deybe model with a Debye temperature ${Theta}_D=424{\pm}5K$.TEX>.

• Bulletin of the Korean Chemical Society
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• v.18 no.4
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• pp.424-427
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• 1997

To study the NMR chemical shift arising from the 5f-electron orbital angular momentum and the 5f-electron spin dipolar-nuclear spin angular momentum interactions, the evaluation of the hyperfine integrals has been extended to any pairs of SCF type 5f orbitals adopting a general method which is applicable to a general vector R, pointing in any direction in space. From the electronic wavefunctions for 5f orbitals expressed in common coordinate system, the radial part of the hyperfine interaction integrals are derived by translating the exponential part, r2 exp(-2βr), in terms of R, rN and the modified Bessel functions. The radial integals for 5f orbitals are tabulated in analytical forms. When two of the hyperfine integrals along the (100), (010), (001), (110), and (111) axes are calculated using the derived radial integrals, the calculated values for the 5f system change sign for R-values larger than R　0.35 nm. But the calculated values for the 4f systems change sign for R-values larger than R　0.20 nm.

• 한국초전도학회:학술대회논문집
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• v.10
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• pp.61-64
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• 2000

$^{11}$B NMR measurements have been performed to investigate local electronic structure and 4f spin dynamics for TbNi$_2$B$_2$C single crystal. $^{11}$B NMR spectra show three resonance peaks due to the quadrupolar interaction. Shift and linewidth are huge and strongly temperature-dependent. In addition, both are proportional to magnetic susceptibility, indicating that the hyperfine field at the boron site originates from the 4f spins of Tb. $^{11}$B NMR shift and relaxation rates show high anisotropy for field parallel and perpendicular to the c-axis. Anisotropy of the shift and the relaxation rates suggests that the hyperfine field perpendicular to the c-axis is larger.

• Bulletin of the Korean Chemical Society
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• v.4 no.1
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• pp.17-25
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• 1983

The hyperfine integrals for 4d orbitals have been evaluated adopting a general method which is applicable to a general vector, R, pointing arbitrary direction in space. The operator and the spherical harmonic part of 4d orbitals are expressed in terms of R and r$_{N}$ and the exponential part, r$^{2}$exp(-2${\beta}$r), of 4d orbitals is also translated as a function of R and r$_{N}$ and then integration is performed. The radial integrals for 4d orbitals are tabulated in analytical forms. The hyperfine integrals for 4d orbitals are also represented in analytical forms, using the specific formulas of radial series which we found.

• Journal of the Korean Magnetic Resonance Society
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• v.18 no.2
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• pp.63-68
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• 2014

$^7Li$ nuclear magnetic resonance (NMR) spectra have been observed for $LiMPO_4$ (M = Fe, Mn) samples, as a promising cathode material of lithium ion battery. Observed $^7Li$ shifts of $LiFe_{1-x}Mn_xPO_4$ (x = 0, 0.6, 0.8, and 1) synthesized with solid-state reaction are compared with calculated $^7Li$ shift ranges based on the supertranferred hyperfine interaction of Li-O-M. Ex situ $^7Li$ NMR study of $LiFe_{0.4}Mn_{0.6}PO_4$ in different cut-off voltage for the first charge process is also performed to understand the relationship between $^7Li$ chemical shift and oxidation state of metals affected by delithiation process. The increment of oxidation state for metals makes to downfield shift of $^7Li$ by influencing the supertranferred hyperfine interaction.

• Journal of the Korean Magnetics Society
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• v.17 no.1
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• pp.26-29
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• 2007

Fe-based powders, Fe-M(M=Cr, Mn, Cu, Zn), were prepared in Ar gas by mechanical alloying and their crystallographic and magnetic properties were investigated. X-ray diffraction indicates that the cubic lattice parameter increases for the M substitution. The distance of closest approach around M can explained the increase of lattice constant in Fe-M powders. $M\"{o}ssbauer$ spectroscopy measurements on Fe-M samples indicates the coexistence of ferromagnetic phases and paramagnetic phase that are created by the distribution of local environment M on Fe atom. On the other hand, The spread of line-width on $M\"{o}ssbauer$ spectra can be explained by the distribution of hyperfine magnetic fields. The results of quadrupole shift and isomer shift revealed that M substitutions in Fe-M powders didn't change both structure and the local charge distribution around Fe atom severely.

• Journal of Magnetics
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• v.14 no.2
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• pp.86-89
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• 2009

Structural and magnetic properties of polycrystalline $CaFe_2O_4$ prepared by the solid state reaction method were studied using powder X-ray diffraction (XRD) and $M{\ddot{o}}ssbauer$ spectroscopy. The structure of $CaFe_2O_4$ belongs to an orthorhombic system (space group: Pnma) with the lattice parameters $a=9.2373\;{\AA}$, $b=3.0237\;{\AA}$, and $c=10.7124\;{\AA}$. Results of structural refinement indicate, however, that there are two slightly different iron sites in the sample. The $M{\ddot{o}}ssbauer$ spectrum at 4.2 K shows a hyperfine sextet with a hyperfine magnetic field and an isomer shift of 47.3 T and 0.36 mm/s, respectively. An examination of the spectrum revealed that the line widths of the spectral lines were not uniform. The degree of asymmetric line broadening decreases with increasing temperature, suggesting that the difference in the degree of crystalline distortions between two $FeO_6$ octahedra is eliminated as the temperature rises.

• Journal of the Korean Magnetics Society
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• v.8 no.3
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• pp.118-124
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• 1998

$Ni_{0.65}Zn_{0.35}Cu_{0.1}Fe{1.9}O_4$ has been studied with Mossbauer spectroscopy and X-ray diffraction. The crystal structure is found to be a cubic spinel with the lattice constant $a_0=8.390{\AA}$. Mossbauer spectra of $Ni_{0.65}Zn_{0.35}Cu_{0.1}Fe{1.9}O_4$ has been taken at various temperatures ranging from 12 K to 705 K. The isomer shift indicates that iron ions are ferric at tetrahedral [A] and octahedral sites [B], respectively. The Neel temperature is determined to be $T_N=705\;K$. As the temperature increases toward $T_N$ a systematic line broadening effect in the Mossbauer spectrum is observed and interpreted to originate from different temperature dependencies of the magnetic hyperfine fields at various iron sites. The quadrupole splitting just on $T_N$ is 0.41 mm/s whereas the quadrupole shift below $T_N$ vanishes. This implies that the orientation of the magnetic hyperfine field with respect to be principal axes of the electric field gradient is random.

• Journal of the Korean Magnetics Society
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• v.17 no.1
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• pp.38-42
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• 2007

The crystallographic and magnetic properties of $KFeO_2$ powder prepared by ball-mill method, have been studied by x-ray diffraction(XRD), $M\"{o}ssbauer$ spectroscopy, and vibrating sample magnetometer(VSM) measurements. The crystal structure of $KFeO_2$ powder at room temperature is determined to be an orthorhombic structure of Pbca with its lattice constants $a_0=5.557{\AA},\;b_0=11.227{\AA},\;c_0=15.890{\AA}$ by Rietveld refinement. $M\"{o}ssbauer$ spectra of $KFeO_2$ were taken at various temperatures ranging from 4.2 to 818 K. The magnetic hyperfine field and isomer shift value at 4.2 K and RT were 519 kOe, 489 kOe and 0.19 mm/s, 0.05 mm/s respectively. The average hyperfine field $H_{hf}(T)$ of the $KFeO_2$ shows a temperature dependence of $[H_{hf}(T)-H_{hf}(0)]/H_{hf}(0)=-0.36(T/T_N)^{5/2}$ for $T/T_N$<0.7, indicative of spin-wave excitation.