• Title/Summary/Keyword: spin density wave

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A First-principles Study on the Effects on Magnetism of Si Impurity in BCC Fe by Considering Spin-orbit Coupling (스핀-궤도 상호작용을 고려한 Si 불순물이 BCC Fe의 자성에 미치는 영향에 대한 제일원리연구)

  • Rahman, Gul;Kim, In-Gee;Chang, Sam-Kyu
    • Journal of the Korean Magnetics Society
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    • v.18 no.6
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    • pp.211-216
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    • 2008
  • The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.

Metamagnetism in $Fe_3$Al Alloy

  • Rhee, Joo-Yull;Lee, Young-Pak
    • Journal of the Korean Vacuum Society
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    • v.12 no.S1
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    • pp.60-62
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    • 2003
  • In this study we report the results of ab initio first-principles calculations to investigate the possibility of metamagnetic behavior in Fe$_3$Al alloy. We used the WIEN2k package of full-potential linearized-augmented- plane-wave method within the local-spin-density approximation to the density-functional theory. The exchange-correlation functional is the generalized-gradient approximation of Perdew-Burke-Ernzerhof. The theoretical lattice constant, which is about 0.5% smaller than the experimental one, is obtained by minimizing the total energy. If the volume decreases about 9 % from the equilibrium, the total magnetic moment decreases abruptly from 4.6 $\mu_{B}$/f.u. to 4.0 $\mu_{B}$/f.u. Since this change is considerably large (∼14%), it is possible to measure by a simple high-pressure experiment at about 180 kbar.

Electromagnetic Electron-Cyclotron Wave for Ring Distribution with Alternating Current (AC) Electric Field in Saturn Magnetosphere

  • Haridas, Annex Edappattu;Kanwar, Shefali;Pandey, Rama Shankar
    • Journal of Astronomy and Space Sciences
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    • v.39 no.2
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    • pp.35-42
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    • 2022
  • During their respective missions, the spacecraft Voyager and Cassini measured several Saturn magnetosphere parameters at different radial distances. As a result of information gathered throughout the journey, Voyager 1 discovered hot and cold electron distribution components, number density, and energy in the 6-18 Rs range. Observations made by Voyager of intensity fluctuations in the 20-30 keV range show electrons are situated in the resonance spectrum's high energy tail. Plasma waves in the magnetosphere can be used to locate Saturn's inner magnetosphere's plasma clusters, which are controlled by Saturn's spin. Electromagnetic electron cyclotron (EMEC) wave ring distribution function has been investigated. Kinetic and linear approaches have been used to study electromagnetic cyclotron (EMEC) wave propagation. EMEC waves' stability can be assessed by analyzing the dispersion relation's effect on the ring distribution function. The primary goal of this study is to determine the impact of the magnetosphere parameters which is observed by Cassini. The magnetosphere of Saturn has also been observed. When the plasma parameters are increased as the distribution index, the growth/damping rate increases until the magnetic field model affects the magnetic field at equator, as can be seen in the graphs. We discuss the outputs of our model in the context of measurements made in situ by the Cassini spacecraft.

In Situ Spectroscopy in Condensed Matter Physics

  • Noh, Tae Won
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.92-92
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    • 2014
  • Recently, many state-of-art spectroscopy techniques are used to unravel the mysteries of condensed matters. And numerous heterostructures have provided a new avenue to search for new emergent phenomena. Especially, near the interface, various forms of symmetry-breaking can appear, which induces many novel phenomena. Although these intriguing phenomena can be emerged at the interface, by using conventional measurement techniques, the experimental investigations have been limited due to the buried nature of interface. One of the ways to overcome this limitation is in situ investigation of the layer-by-layer evolution of the electronic structure with increasing of the thickness. Namely, with very thin layer, we can measure the electronic structure strongly affected by the interface effect, but with thick layer, the bulk property becomes strong. Angle-resolved photoemission spectroscopy (ARPES) is powerful tool to directly obtain electronic structure, and it is very surface sensitive. Thus, the layer-by-layer evolution of the electronic structure in oxide heterostructure can be investigated by using in situ ARPES. LaNiO3 (LNO) heterostructures have recently attracted much attention due to theoretical predictions for many intriguing quantum phenomena. The theories suggest that, by tuning external parameters such as misfit strain and dimensionality in LNO heterostructure, the latent orders, which is absent in bulk, including charge disproportionation, spin-density-wave order and Mott insulator, could be emerged in LNO heterostructure. Here, we performed in situ ARPES studies on LNO films with varying the misfit strain and thickness. (1) By using LaAlO3 (-1.3%), NdGaO3 (+0.3%), and SrTiO3 (+1.7%) substrates, we could obtain LNO films under compressive strain, nearly strain-free, and tensile strain, respectively. As strain state changes from compressive to tensile, the Ni eg bands are rearranged and cross the Fermi level, which induces a change of Fermi surface (FS) topology. Additionally, two different FS superstructures are observed depending on strain states, which are attributed to signatures of latent charge and spin orderings in LNO films. (2) We also deposited LNO ultrathin films under tensile strain with thickness between 1 and 10 unit-cells. We found that the Fermi surface nesting effect becomes strong in two-dimensions and significantly enhances spin-density-wave order. The further details are discussed more in presentation. This work was collaborated with Hyang Keun Yoo, Seung Ill Hyun, Eli Rotenberg, Ji Hoon Shim, Young Jun Chang and Hyeong-Do Kim.

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A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe

  • Rahman, Gul;Kim, In-Gee
    • Journal of Magnetics
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    • v.13 no.4
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    • pp.124-127
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    • 2008
  • The magnetic and electronic properties of Ni impurity in bcc Fe ($Ni_1Fe_{26}$) are investigated using the full potential linearized augmented plane wave (FLAPW) method based the generalized gradient approximation (GGA). We found that the Ni impurity in bcc Fe increases both the lattice constant and the magnetic moment of bcc Fe. The calculated equilibrium lattice constant of $Ni_1Fe_{26}$ in the ferromagnetic state was 2.84 A, which is slightly larger than that of bcc Fe (2.83 ${\AA}$). The averaged magnetic moment per atom of $Ni_1Fe_{26}$ unit cell was calculated to be $2.24{\mu}_B$, which is greater than that of bcc Fe (2.17 ${\mu}_B$). The enhancement of magnetic moment of $Ni_1Fe_{26}$ is mainly contributed by the nearest neighbor Fe atom of Ni, i.e., Fe1, and this can be explained by the spin flip of Fe1 d states. The density of states shows that Ni impurity forms a virtual bound state (VBS), which is contributed by Ni $e_{g{\downarrow}}$ states. We suggest that the VBS caused by the Ni impurity is responsible for the spin flip of Fe1 d states.

First-Principles Study on the Magnetism and Electronic Structure of Fe Nanostripes (나노 구조 철띠의 자성과 전자구조에 대한 제일원리 연구)

  • Byun, Y.;Lee, J.I.
    • 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.

Spin-orbit Coupling Effect on the Structural Optimization: Bismuth Telluride in First-principles (스핀-궤도 각운동량 상호작용의 구조 최적화에 대한 효과: 비스무스 텔루라이드의 제일원리 계산의 경우)

  • Tran, Van Quang;Kim, Miyoung
    • Journal of the Korean Magnetics Society
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    • v.23 no.1
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    • pp.1-6
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    • 2013
  • Spin-orbit coupling (SOC) effect is known to be the physical origin for various exotic magnetic phenomena in the low-dimensional systems. Recently, SOC also draws lots of attention in the study on magnetically doped thermoelectric alloys to determine their properties as the thermoelectric application as well as the topological insulator via the exact electronic structures determination near the Fermi level. In this research, aiming to investigate the spin-orbit coupling effect on the structural properties such as the lattice constants and the bulk modulus of the most widely investigated thermoelectric host material, $Bi_2Te_3$, we carried out the first-principles electronic structure calculation using the all-electron FLAPW (full-potential linearized augmented plane-wave) method. Employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), the structural optimization is achieved by varying the in-plane lattice constant fixing the perpendicular lattice constant and vice versa, to find that the SOC effect increases the equilibrium lattices slightly in both directions while it markedly reduces the bulk modulus value implying the strong orientational dependence, which are attributed to the material's intrinsic structural anisotropy.

Relationship Between the Structure and the Superconductivity in LaFeAsO

  • Jung, Dongwoon;Cho, Sungwoo;Lee, In-Ja
    • Bulletin of the Korean Chemical Society
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    • v.34 no.3
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    • pp.912-916
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    • 2013
  • The electronic structure of LaFeAsO was analyzed by tight-binding band calculation based upon the normal and shrunk lattices. A strong Fermi surface nesting was found in the normal LaFeAsO, while most of the nesting area was disappeared in the shrunk LaFeAsO. It was found, therefore, high pressure atmosphere is required to become a superconductor for LaFeAsO by suppressing the SDW (spin density wave) state through the disappearance of the Fermi surface nesting.

A Study on Powder Electroluminescencent Device using ZnS:Cu (ZnS:CU를 이용한 후막 전계 발광소자에 관한 연구)

  • 이종찬;박대희;박용규
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 1998.06a
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    • pp.121-124
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    • 1998
  • Generally the structure of powder electroluminescent devices (PELDs) on ITO-film was makeup of the ZnS:Cu phosphor layer and BaTiO$_3$ insulating layer. The active layer, which consists of a suitably doped ZnS powder mixed in a dielectric, is sandwiched between two electrodes; one of which are ITO film and the other is aluminum. In this paper, three kinds of powder eleotroluminescent devices (PELDs) : WK-A(ITO/BaTiO$_3$/ZnS:Cu/Silver paste). WK-B(ITO/BaTiO$_3$+ZnS:Cu/Silver paste) and WK-C(ITO/BaTiO$_3$/ZnS:Cu/BaTiO$_3$/Silver paste), fabricated by spin coating method, were investigated. To evaluate the luminescence properties of three kinds of PELDs, EL emission spectroscopy, transferred charge density and time response of EL emission intensity under square wave voltage driving were measured.

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