• 제목/요약/키워드: electronic structures

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절반금속 Fe_2TX 화합물의 전자구조 연구 (T = 3d 전이금속; X = Al, Si) (Electronic Structures of half-metallic phase of ternary Fe_2TX (T = 3d transition metal and X = Al, Si))

  • Park, Jin-Ho;Kwon, Se-Kyun;Byung ll Min
    • 한국자기학회:학술대회 개요집
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    • 한국자기학회 2000년도 International Symposium on Magnetics The 2000 Fall Conference
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    • pp.584-584
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    • 2000
  • Electronic structures of ordered Fe$_3X (X = Al, Si), and their derivative ternary alloys of Fe_2TX (T = 3d transition metal) have been investigated by using the linearized muffin-tin orbital (LMTO) band method. The role of the coupling between substituted transition metal and its neighbors is investigated by calculating the magnetic moments and local density of states (LDOS). It is shown that it is essential to include the coupling beyond nearest neighbors in obtaining the magnetic moment of Fe alloy. The preferential sites of T impurities in Fe_3X are determined from the total energy calculations. The derivative ternary alloys of Fe_2TX have characteristic electronic structures of semi-metal for Fe_2VAI and (nearly) half-metal for Fe_2TAI (T = Cr, Mn) and Fe_2TSi (T = V, Cr, Mn)

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Towards Designing Environmentally Stable Conjugated Polymers with very Small Band-Gaps

  • Hong, Sung Y.;Kim, Sung C.
    • Bulletin of the Korean Chemical Society
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    • 제24권11호
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    • pp.1649-1654
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    • 2003
  • We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

First-principles studies of the structural and electronic properties of rigid carbon nanofoam

  • Park, So-Ra;Kittimanapun, Kritsada;Ahn, Jeung-Sun;Tomanek, David;Kwon, Young-Kyun
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.76-76
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    • 2010
  • Using ab initio density functional calculations, we investigate the structural and electronic properties of porous schwarzite structures formed by $sp^2$ carbon minimal surfaces with negative Gaussian curvature. We calculate the equilibrium geometries, elastic properties and electronic structure of two systems with cubic unit cells containing 152 and 200 carbon atoms, which are metallic and very rigid. The porous schwarzite structure can be efficiently doped by electron donors as well as accepors, making it a promising candidate for the next generation of alkali ion batteries. Furthermore, the schwarzite structures can be magnetic when doped and thus act as arrays of interconnected quantum spin dots. We also propose that two interpenetrating schwarzite structures be used as a ultimate super-capacitor.

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The Electronic Structures and Magnetism of Monolayer Fe on CuGaSe2(001)

  • Jin, Ying-Jiu;Lee, Jae-Il
    • Journal of Magnetics
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    • 제12권2호
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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.

Diversity characteristics of four-element ring slot-based MIMO antenna for sub-6-GHz applications

  • Vipul Kaushal;Amit Birwal;Kamlesh Patel
    • ETRI Journal
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    • 제45권4호
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    • pp.581-593
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    • 2023
  • This paper proposes four-ring slot resonator-based MIMO antennas of 75×150 mm2 without and with CSRR structures in the sub-6-GHz range. These orthogonal-fed antennas have shown diverse characteristics with dual polarization. L-shaped parasitic structures have increased the isolation (i.e., >40 dB) in the single-element antenna over the band of 3.4 GHz-3.8 GHz. A set of three CSRR structures in the MIMO antenna reduced the coupling between antenna ports placed in an inline arrangement and enhanced the isolation from 12 dB to 20 dB and the diversity characteristics. The S-parameters of both MIMO antennas are measured and used to evaluate MIMO parameters like ECC, TARC, MEG, and channel capacity loss. The simulation results show the variations in the gain and directivity on exciting linear and dual polarizations. The diversity performance of the reported MIMO antennas is suitable for 5G applications.

Structural dynamic optimization with probability constraints of frequency and mode

  • Chen, Jian-Jun;Che, Jian-Wen;Sun, Huai-An;Ma, Hong-Bo;Cui, Ming-Tao
    • Structural Engineering and Mechanics
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    • 제13권5호
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    • pp.479-490
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    • 2002
  • The structural dynamic optimization problem based on probability is studied. Considering the randomness of structural physical parameters and the given constraint values, we develop a dynamic optimization mathematical model of engineering structures with the probability constraints of frequency, forbidden frequency domain and the vibration mode. The sensitivity of structural dynamic characteristics based on probability is derived. Two examples illustrate that the optimization model and the method applied are rational and efficient.

Probabilistic dynamic analysis of truss structures

  • Chen, J.J.;Che, J.W.;Sun, H.A.;Ma, H.B.;Cui, M.T.
    • Structural Engineering and Mechanics
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    • 제13권2호
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    • pp.231-239
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    • 2002
  • The problem of dynamic analysis of truss structures based on probability is studied in this paper. Considering the randomness of both physical parameters (elastic module and mass density) of structural materials and geometric dimension of bars respectively or simultaneously, the stiffness and mass matrixes of the elements and structure have been built. The structure dynamic characteristic based on probability is analyzed, and the expressions of numeral characteristics of inherence frequency random variable are derived from the Rayleigh's quotient. The method of structural dynamic analysis based on probability is developed. Finally, two examples are given.

산화철-탄소나노튜브 나노복합체의 암모니아 가스센서 응용 (Iron Oxide-Carbon Nanotube Composite for NH3 Detection)

  • 이현동;김다혜;고다애;김도진;김효진
    • 한국재료학회지
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    • 제26권4호
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    • pp.187-193
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    • 2016
  • Fabrication of iron oxide/carbon nanotube composite structures for detection of ammonia gas at room temperature is reported. The iron oxide/carbon nanotube composite structures are fabricated by in situ co-arc-discharge method using a graphite source with varying numbers of iron wires inserted. The composite structures reveal higher response signals at room temperature than at high temperatures. As the number of iron wires inserted increased, the volume of carbon nanotubes and iron nanoparticles produced increased. The oxidation condition of the composite structures varied the carbon nanotube/iron oxide ratio in the structure and, consequently, the resistance of the structures and, finally, the ammonia gas sensing performance. The highest sensor performance was realized with $500^{\circ}C/2h$ oxidation heat-treatment condition, in which most of the carbon nanotubes were removed from the composite and iron oxide played the main role of ammonia sensing. The response signal level was 62% at room temperature. We also found that UV irradiation enhances the sensing response with reduced recovery time.

Mushroom 형태의 EBG 구조를 집적한 마이크로스트립 패치안테나의 방사 특성 해석 (Analysis of Radiation Characteristics of Microstrip Patch Antennas Integrated with Mushroom-like EBG Structures)

  • 곽은혁;김태영;김부균
    • 대한전자공학회논문지TC
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    • 제46권8호
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    • pp.67-78
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    • 2009
  • 유전상수가 10인 기판에 mushroom 형태를 가지는 EBG 구조를 전 방향과 길이 방향으로 집적한 패치안테나의 방사 특성을 체계적으로 해석하였다. 기판이 두꺼워질수록 표면파가 더 많이 발생하여 EBG 구조가 패치 안테나의 입력 임피던스와 방사 패턴에 미치는 영향이 커지는 것을 볼 수 있었다 기판 두께가 3.2 mm, 1.6 mm, 0.8 mm 인 경우 EBG 구조와 패치 중심 사이의 거리가 각각 0.4 ${\gamma}_0$, 0.2 ${\gamma}_0$, 0.1 ${\gamma}_0$ 이상 되어야 EBG 구조가 패치안테나의 입력 임피던스에 영향을 거의 주지 않았다. 기판 두께가 3.2 mm, 1.6 mm, 0.8 mm 인 경우 EBG 구조를 각각 2 주기, 2 주기, 3 주기 이상 집적하면 표면파가 억제되어 전방 방사가 향상되었다. EBG 구조를 길이 방향으로 집적한 경우와 전 방향으로 집적한 경우 EBG 구조가 패치안테나의 방사 특성에 미치는 영향은 비슷하였다.