Correlation between Structures and Magnetism in Iron: Ferromagnetism and Antiferromagnetism

Lee, Dongkook; Hong, Sooncheol

doi:10.4283/jmag.2007.12.2.068

Cited by 5 publications

(5 citation statements)

References 19 publications

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“…Following the "Jacob's ladder" of the XC functional, introduced by Perdew [3], the second rung above the LDA was implemented by introducing gradient corrections, which led to the generalized gradient approximation (GGA) [4,5]. This gradient correction approach has resulted in considerably better agreement between experiment and theory for the basic properties of transition metals [6][7][8][9][10][11][12][13][14]. For instance, the GGA provides the correct results for the ferromagnetic (FM) bcc ground state for Fe, while the ground state of the LDA is the nonmagnetic (NM) hcp phase [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…This gradient correction approach has resulted in considerably better agreement between experiment and theory for the basic properties of transition metals [6][7][8][9][10][11][12][13][14]. For instance, the GGA provides the correct results for the ferromagnetic (FM) bcc ground state for Fe, while the ground state of the LDA is the nonmagnetic (NM) hcp phase [10][11][12]. However, the LDA or GGA based on the DFT fails in the description of band gaps of semiconductors and insulators [15].…”

Section: Introductionmentioning

confidence: 99%

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Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study

Jang¹,

Yu²

2011

Journal of Magnetics

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We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study

Jang¹,

Yu²

2011

Journal of Magnetics

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“…The representa-a͒ Author to whom correspondence should be addressed. 4,5,9,11 The results of vibrating sample magnetometer measurements at room temperature show the typical paramagnetic properties. Tel.…”

Section: Resultsmentioning

confidence: 99%

Mössbauer studies of the magnetic phase transition in Fe1−xZnxCr2S4

Bae

Kim

2008

Journal of Applied Physics

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The polycrystalline samples of Zn-doped Fe1−xZnxCr2S4 (0.1⩽x⩽0.9) have been studied with x-ray diffraction, magnetization, and Mössbauer spectra measurements. Magnetic structure transforms from the ferromagnetic (0.1⩽x⩽0.5) to the antiferromagnetic phase (0.7⩽x⩽0.9). The Mössbauer spectra of Fe1−xZnxCr2S4 show asymmetrical eight lines due to electric quadrupole interactions below 10K. The magnetic hyperfine field and electric quadrupole interaction for the sample x=0.5 at 4.2K have been fitted with Mössbauer hyperfine parameters of Hhf=116kOe, θ=27°, φ=0°, η=0.60, EQ=2.28mm∕s, and R=2.9. We have observed that the magnetic hyperfine field Hhf decreases with increasing Zn concentration in the ferrimagnetic range (0.1⩽x⩽0.5) at 4.2K, while it increases in the antiferromagnetic region (0.7⩽x⩽0.9). This indicates the changes in the orbital current field contribution depending on Zn concentration in Fe1−xZnxCr2S4.

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“…Systematic studies based on first-principles calculations have been reported on the relationship between the magnetic moment and volume expansion of iron [27][28][29]. All of these calculations assume uniform volume expansion.…”

Section: Discussionmentioning

confidence: 99%

Microstructure and Magnetism of Heavily Helium-Ion Irradiated Epitaxial Iron Films

Kamada,

Umeyama,

Oyake

et al. 2023

Metals

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This study reports on the microstructure and magnetism of pure iron irradiated with high doses of helium ions. Iron alloys are important structural materials used as components in fusion reactors, and a comprehensive database of their various properties has been developed. But little has been investigated on magnetic properties, in particular, the effects of high doses and helium cavities are lacking. Single-crystal iron films, with a thickness of 200 nm, were prepared using the ultra-high vacuum evaporation method. These films were then irradiated with 30 keV He+ ions at room temperature up to a dose of 18 dpa. X-ray diffraction measurements and cross-sectional transmission electron microscope observations revealed significant microstructural changes, including a large lattice expansion perpendicular to the film plane and the formation of high-density cavities after irradiation. However, the saturation magnetization and the shape of the magnetization curve showed almost no change, indicating the robustness of the magnetic properties of iron.

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Correlation between Structures and Magnetism in Iron: Ferromagnetism and Antiferromagnetism

Cited by 5 publications

References 19 publications

Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study

Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study

Mössbauer studies of the magnetic phase transition in Fe1−xZnxCr2S4

Microstructure and Magnetism of Heavily Helium-Ion Irradiated Epitaxial Iron Films

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