Spin-orbit coupling, Fermi surface, and optical conductivity of ferromagnetic iron

Singh, M.; Wang, C. S.; Callaway, Joseph

doi:10.1103/physrevb.11.287

Cited by 134 publications

(41 citation statements)

References 26 publications

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“…9 The first ab initio calculation of MO properties was made by Calla-way and co-workers in the middle of the 1970s. 10,11 They calculated the absorption parts of the conductivity tensor elements xx and xy for pure Fe and Ni and obtained rather good agreement with experiment.…”

Section: Introductionmentioning

confidence: 78%

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part I (Review Article)

Antonov

Shpak

Yaresko

2008

Low Temperature Physics

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Articles you may be interested inRational design of Nb-based alloys for hydrogen separation: A first principles study AIP Advances 3, 022102 (2013); 10.1063/1.4790627 Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from firstprinciples calculations J. Appl. Phys. 112, 053515 (2012); 10.1063/1.4749406 Thin film reaction of transition metals with germanium J. Vac. Sci. Technol. A 24, 474 (2006); 10.1116/1.2191861 Ab initio study on stability of half-metallic Co-based full-Heusler alloys J. Appl. Phys. 99, 08J112 (2006); 10.1063/1.2176907 X-ray absorption and magnetic circular dichroism studies of annealed magnetic tunnel junctionsThe present state of theoretical understanding of the x-ray magnetic circular dichroism ͑XMCD͒ of 3d compounds is reviewed. Energy band theory based upon the local spin-density approximation ͑LSDA͒ describes the XMCD spectra of transition metal compounds reasonably well. Examples which we examine in detail are XPt 3 compounds ͑with X = V, Cr, Mn, Fe, Co, and Ni͒ in the AuCu 3 structure, the Heusler compounds Co 2 MnGe and Co 2 NbSn, and the compounds with noncollinear magnetic structure IrMnAl and Mn 3 ZnC. Recently achieved improvements for describing the electronic and magnetic structures of 3d compounds are discussed.

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Section: Introductionmentioning

confidence: 78%

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part I (Review Article)

Antonov

Shpak

Yaresko

2008

Low Temperature Physics

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“…2, are in good agreement with previous bandstructure calculations for bcc Fe where SOC was included. 34,53,54 The smaller exchange splitting at the band bottom (at around −8 eV) compared to Ref. 53 is a consequence of using the PBE generalized-gradient approximation rather than the local-density approximation to treat exchange and correlation effects.…”

Section: Overview Of the Spinor Bandstructurementioning

confidence: 91%

Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe

2015

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The degeneracies in the spinor bandstructure of bcc Fe are studied from first principles. We find numerous isolated band touchings carrying chiral charges of magnitude one (Weyl points) or two (double-Weyl nodes), as well as nonchiral degeneracy loops (nodal rings). Some degeneracies are located on symmetry lines or planes in the Brillouin zone and others at generic low-symmetry points, realizing all possible scenarios consistent with the magnetic point group. We clarify the general theory relating the chiral band touchings to the Chern numbers of the Fermi sheets enclosing them, and use this approach to determine the Chern numbers on the Fermi surface of bcc Fe. Although most Fermi sheets enclose Weyl nodes, in almost all cases the net enclosed charge vanishes for symmetry reasons, resulting in a vanishing Chern number. The exceptions are two inversionsymmetric electron pockets along the symmetry line ∆ parallel to the magnetization. Each of them surrounds a single Weyl point, leading to Chern numbers of ±1. These small topological pockets contribute a sizable amount to the nonquantized part of the intrinsic anomalous Hall conductivity, proportional to their reciprocal-space separation. Variation of the Fermi level (or other system parameters) may lead to a touching event between Fermi sheets, accompanied by a transfer of Chern number between them.

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“…It should, however, be noted that the calculation of orbital magnetic moments can be carried out only using a method that employs local orbitals as basis functions. 38) At present, there are no formulas available for calculating orbital magnetic moments when plane waves are used as basis functions as in the FFMB method. For this reason, we calculated the orbital magnetic moment only using the FFLCAO method.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

First-Principles Study of Structural, Electronic, Magnetic, Optical, and Magneto-Optical Properties of NpN

Suzuki

Ariizumi

2008

J. Phys. Soc. Jpn.

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We study the structural, electronic, magnetic, optical, and magneto-optical properties of NpN in detail using the fully relativistic full-potential calculations based on the density functional theory within the local spin density approximation. We successfully reproduce the positive sign of the electric field gradient (EFG) at Np nuclei. The positive EFG is in striking contrast to the negative EFG in a Np 3þ free ion, indicating the importance of the interplay between spin-orbit coupling and covalent bonding in NpN. Also, the calculated band structure shows large splittings induced by spin polarization and spinorbit coupling, suggesting that both effects are indispensable for understanding the electronic properties of this material. This results in a large Kerr rotation angle of about 2 , which is comparable to those of uranium calcogenides.

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Spin-orbit coupling, Fermi surface, and optical conductivity of ferromagnetic iron

Cited by 134 publications

References 26 publications

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part I (Review Article)

X-ray magnetic circular dichroism in d and f ferromagnetic materials: recent theoretical progress. Part I (Review Article)

Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe

First-Principles Study of Structural, Electronic, Magnetic, Optical, and Magneto-Optical Properties of NpN

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