Magnetocrystalline anisotropy energy in cubic Fe, Co, and Ni: Applicability of local-spin-density theory reexamined

Halilov, S. V.; Perlov, A. Ya.; Oppeneer, Peter M.; Yaresko, A. N.; Antonov, V. N.

doi:10.1103/physrevb.57.9557

Cited by 108 publications

(76 citation statements)

References 18 publications

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“…However, for relaxed geometries of Co 13 and Ni 13 , the MAE value is calculated to be 5 and 0.64 µeV/atom, respectively. Our calculations suggest a larger value of MAE per atom for Fe 13 and Co 13 compared to the bulk, which is 1.4 µeV/atom (bcc Fe), 1.3 µeV/atom (fcc Co) [63]. For Ni 13 , this is lower with respect to bulk fcc Ni (2.7 µeV/atom).…”

Section: Results For Monometallic Icosahedral Clusters M 13mentioning

confidence: 55%

Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

et al. 2010

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Theoretical studies on M 13 (M = Fe, Co, Ni) and M 13 Pt n (for n = 3, 4, 5, 20) clusters including the spin-orbit coupling are done using density functional theory. The magnetic anisotropy energy (MAE) along with the spin and orbital moments are calculated for M 13 icosahedral clusters. The angle-dependent energy differences are modelled using an extended classical Heisenberg model with local anisotropies. From our studies, the MAE for Jahn-Teller distorted Fe 13 , Mackay distorted Fe 13 and nearly undistorted Co 13 clusters are found to be 322, 60 and 5 µeV/atom, respectively, and are large relative to the corresponding bulk values, (which are 1.4 and 1.3 µeV/atom for bcc Fe and fcc Co, respectively.) However, for Ni 13 (which practically does not show relaxation tendencies), the calculated value of MAE is found to be 0.64 µeV/atom, which is approximately four times smaller compared to the bulk fcc Ni (2.7 µeV/atom). In addition, MAE of the capped cluster (Fe 13 Pt 4 ) is enhanced compared to the uncapped Jahn-Teller distorted Fe 13 cluster.

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Section: Results For Monometallic Icosahedral Clusters M 13mentioning

confidence: 55%

Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

et al. 2010

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“…Indeed, a distortion of the lattice due to strain between the magnetic layers and the substrate may change the magnetic anisotropy energy as compared to the bulk system. The magnetic anisotropy energy is the subject of numerous theoretical studies, using different analytic methods [94] or ab initio techniques [95]. In a statistical treatment of surface phenomena, the change in the magnetic anisotropic energy due to the presence of surfaces is usually modeled by effective short-range couplings with varying coupling constants, see [78] for an example.…”

Section: Thin Filmsmentioning

confidence: 99%

Critical phenomena at perfect and non-perfect surfaces

Pleimling¹

2004

J. Phys. A: Math. Gen.

100

135

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Abstract. In the past perfect surfaces have been shown to yield a local critical behaviour that differs from the bulk critical behaviour. On the other hand surface defects, whether they are of natural origin or created artificially, are known to modify local quantities. It is therefore important to clarify whether these defects are relevant or irrelevant for the surface critical behaviour.The purpose of this review is two-fold. In the first part we summarise some of the important results on surface criticality at perfect surfaces. Special attention is thereby paid to new developments as for example the study of surface critical behaviour in systems with competing interactions or of surface critical dynamics. In the second part the effect of surface defects (presence of edges, steps, quenched randomness, lines of adatoms, regular geometric patterns) on local critical behaviour in semi-infinite systems and in thin films is discussed in detail. Whereas most of the defects commonly encountered are shown to be irrelevant, some notable exceptions are highlighted. It is shown furthermore that under certain circumstances non-universal local critical behaviour may be observed at surfaces.

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“…The EFG is likely to be the axially symmetric tensor with the principal axis aligned with the iron magnetic moment, and hence, with the hyperfine magnetic field on the iron nucleus. An attempt to calculate magnetic anisotropy from the first principles was only partly successful in the case of α-Fe due to the smallness of this relativistic effect [5]. Hence, there is little hope to get reliable results for corresponding EFG by calculations.…”

Section: Introductionmentioning

confidence: 99%

Electric quadrupole interaction in cubic BCC α-Fe

Błachowski

Komędera

Ruebenbauer

et al. 2016

Journal of Alloys and Compounds

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Mössbauer transmission spectra for the 14.41-keV resonant line in 57 Fe have been collected at room temperature by using 57 Co(Rh) commercial source and α-Fe strain-free single crystal as an absorber. The absorber was magnetized to saturation in the absorber plane perpendicular to the γ-ray beam axis applying small external magnetic field. Spectra were collected for various orientations of the magnetizing field, the latter lying close to the [110] crystal plane. A positive electric quadrupole coupling constant was found practically independent on the field orientation. One obtains the following value for the (average) principal component of the electric field gradient (EFG) tensor under assumption that the EFG tensor is axially symmetric and the principal axis is aligned with the magnetic hyperfine field acting on the 57 Fe nucleus. The nuclear spectroscopic electric quadrupole moment for the first excited state of the 57 Fe nucleus was adopted as +0.17 b. Similar measurement was performed at room temperature using as-rolled polycrystalline α-Fe foil of high purity in the zero external field. Corresponding value for the principal component of the EFG was found as . Hence, it seems that the origin of the EFG is primarily due to the local (atomic) electronic wave function distortion caused by the spin-orbit interaction between effective electronic spin S and incompletely quenched electronic angular momentum L . It seems as well that the lowest order term proportional to the product S λ L • • dominates, as no direction dependence of the EFG principal component is seen. The lowest order term is isotropic for a cubic symmetry as one has 1 λ λ = for cubic systems with the symbol 1 denoting unit operator and λ being the coupling parameter.2

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Magnetocrystalline anisotropy energy in cubic Fe, Co, and Ni: Applicability of local-spin-density theory reexamined

Cited by 108 publications

References 18 publications

Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

Critical phenomena at perfect and non-perfect surfaces

Electric quadrupole interaction in cubic BCC α-Fe

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