• Journal of Magnetics
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• v.20 no.1
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• pp.1-7
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• 2015

We investigated the half-metallicity and magnetism at the (001) and (110) surfaces of YC in zinc-blende structure by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. From the calculated local density of states, we found that neither (001) nor (110) surface preserves the half-metallicity. While the magnetic moment of Y atom in the YC bulk is $0.116{\mu}_B$, it is $0.057{\mu}_B$ at the topmost layer of Y-terminated (001) surface. On the contrary, C-terminated (001) YC surface exhibits stronger magnetism than the bulk structure; the calculated magnetic moment on topmost C atom is $1.084{\mu}_B$, while that of C atom in the bulk structure is $0.423{\mu}_B$. The magnetic properties of the non-polar (110) YC surface are slightly enhanced as compared with the bulk structure.

• Journal of Magnetics
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• v.12 no.2
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• pp.59-63
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• 2007

Ferromagnet/Semiconductor heterostructures have attracted much attention because of their potential applications in spintronic devices. We investigated the electronic structures and magnetism of monolayer Fe on $CuGaSe_2(001)$ by using the all-electron full-potential linearized augmented plane-wave method within a generalized gradient approximation. We considered the monolayer Fe deposited on both the CuGa atoms terminated (CuGa-Term) and the Se atom terminated (Se-Term) surfaces of $CuGaSe_2(001)$. The calculated magnetic moment of the Fe atom on the CuGa-Term was about $2.90\;{{\mu}_B}$. Those of the Fe atoms on the Se-Term were in the range of $2.85-2.98\;{{\mu}_B}$. The different magnetic behaviors of the Fe atoms on two different surfaces were discussed using the calculated layer-projected density of states.

• 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.

• Journal of the Korean Magnetics Society
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• v.25 no.2
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• pp.31-38
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• 2015

Recently, a first-principles study led to a prediction that quaternary Heusler compounds, CoFeCrZ (Z = Ga, Ge) are excellent half-metallic ferromagnets. In this study, we investigate the electronic and the magnetic properties at the (001) surfaces of CoFeCrGa and CoFeCrGe by means of the full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation. We considered two types of surface termination: CoFe-terminated and CrZ-terminated surfaces, Z being either Ga or Ge. From the calculated total magnetic moments and the local density of states, we found that half-metallicity is not preserved for all the surfaces. But the calculated atomic density of states showed that CrGa-terminated surface of the CoFeCrGa is almost half-metallic. The magnetic moment of the Co, Fe, or Cr atoms at the surface or subsurface layers in each system had very different values.

• Journal of the Korean Magnetics Society
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• v.16 no.5
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• pp.229-233
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• 2006

We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

• 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.

• Journal of the Korean Magnetics Society
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• v.18 no.5
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• pp.163-167
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• 2008

The electronic structure and magnetism of superlattice systems consisted of Heusler compound $Co_2MnSi$ (CMS) and zinc-blende MnAs (MA) are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. Four superlattice systems are considered, that is CMS(m)/MA(n), where m and n, being either 2 or 4, denote the number of alternatingly arrayed layers of the compounds in a superlattice along [001] direction. From the calculated total magnetic moments as well as the total density of states, it is found that neither of the four systems is half-metallic. It is also found that the Mn atoms are antiferromagnetically coupled in the systems of CMS2/MA2 and CMS2/MA4. The total and atom-resolved density of states of the four superlattices are compared with those of the bulk $Co_2MnSi$ and MnAs, and the influences of the change in the systems symmetry on the magnetism and half-metallicity are discussed.

• Journal of the Korean Magnetics Society
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• v.15 no.1
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• pp.1-6
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• 2005

In this study we investigate the electronic structure and magnetism of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag ) deped ZnO($TM_{0.25}Zn_{0.75}O$), which are expected to have Curie temperature. Full-potential Linearized Augmented Plane Wave(FLAPW) metod is adopted with exchange-correlation potential expressed as general gradient approximation(GGA). The calculated magnetic moments of ($TM_{0.25}Zn_{0.75}O$) are 0.83, 3.03, 4.03, 3.48, 2.47, 1.56, 0.43, 0.75, 0.01 ${\mu}_B$ for TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag, respectively. The nearest neighbor O atom to the transition metal is calculated to have a significant magnetic moment of about 0.1${\mu}_B$, ?? 새 strong hybridization between O-p and TM-d bands. As the results, the systems may have larger magnetic moments in total, compared to the corresponding isolated atoms. The 3d TM doped systems exhibit the half-metallic character except Co, wheres the 4d TM doped systems behave like normal metals and low spin polarization at the Fermi levels.

• Journal of the Korean Magnetics Society
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• v.21 no.2
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• pp.43-47
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• 2011

It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered $B_2$, $L1_2$, and $D0_3$ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

• The Journal of the Acoustical Society of Korea
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• v.27 no.3
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• pp.140-148
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• 2008

In this study, a numerical method for a time-domain acoustic wave backscattering analysis is established based on a physical optics and a Fourier transform. The frequency responses of underwater targets are calculated based on physical optics derived from the Kirchhoff-Helmholtz integral equation by applying Kirchhoff approximation and the time-domain signals are simulated taking inverse fast Fourier transform to the obtained frequency responses. Particularly, the adaptive triangular beam method is introduced to calculate the areas impinged directly by acoustic incident wave and the virtual surface concept is adopted to consider the multiple reflection effect. The numerical analysis result for an acoustic plane wave field incident normally upon a square flat plate is coincident with the result by the analytic time-domain physical optics derived theoretically from a conventional physical optics. The numerical simulation result for a hemi-spherical end-capped cylinder model is compared with the measurement result, so that it is recognized that the presented method is valid when the specular reflection effect is predominant, but, for small targets, gives errors due to higher order scattering components. The numerical analysis of an idealized submarine shows that the established method is effectively applicable to large and complex-shaped underwater targets.