Magnetic state and electronic structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>δ</mml:mi></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>phases of metallic Pu and its compounds

Шориков, А. О.; Lukoyanov, A. V.; Korotin, M. A.; Анисимов, В. И.

doi:10.1103/physrevb.72.024458

Cited by 162 publications

(170 citation statements)

References 135 publications

(120 reference statements)

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“…This latter calculation is in many respects very similar to that of Kutepov and Kutepova [32] whose results confirmed n ~ 5. In contrast to these approaches, the more recent models by Pourovskii et al [8] and Shorikov et al [9], dictate a non-magnetic 5f 6 configuration of Pu.…”

Section: Now When We Have Confidently Established That Photoemission mentioning

confidence: 98%

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On the electronic configuration in Pu: spectroscopy and theory

Tobin

Söderlind

Landa

et al. 2008

J. Phys.: Condens. Matter

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Photoelectron spectroscopy, synchrotron-radiation-based x-ray absorption, electron energy loss spectroscopy, and density-functional calculations within the mixed-level and magnetic models, together with canonical band theory, have been used to study the electron configuration in Pu. These methods suggest a 5f n occupation for Pu of 5 n < 6, with n = 6, contrary to what has recently been suggested in several publications. We show that the n = 6 picture is inconsistent with the usual interpretation of photoemission, x-ray absorption, and electron energy loss spectra. Instead, these spectra support the traditional conjecture of a 5f 5 occupation in Pu as is obtained by density-functional theory. We further argue, based on 5f-band filling, that an n = 6 hypothesis is incompatible with the position of Pu in the actinide series and its monoclinic ground-state phase.

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Section: Now When We Have Confidently Established That Photoemission mentioning

confidence: 98%

“…Independently, an LDA + U + SO (spin orbit) approach was pursued by Shorikov et al, [9] who arrived at the same conclusion. On its own, as also mentioned by the authors [8], this model does not reproduce the known photoemission spectra due to the formation of a pseudo-gap at the Fermi level, a recognized problem with the LSDA+U approach [3].…”

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confidence: 88%

On the electronic configuration in Pu: spectroscopy and theory

Tobin

Söderlind

Landa

et al. 2008

J. Phys.: Condens. Matter

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“…19, with the fully localized limit as double counting. 20 The U and J parameters were chosen to be 5 and 1 eV, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

Microscopic picture of Co clustering in ZnO

et al. 2009

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Density functional theory was applied to study the chemical and magnetic interactions between Co atoms doped in ZnO. It was found that the Co impurities tend to form nanoclusters and the interactions between these atoms are antiferromagnetic within the local spin-density approximation ͑LSDA͒ + Hubbard U approach. The extracted interatomic exchange parameters agree reasonably well with recent experimental results. We have analyzed and compared the electronic structure obtained using the LSDA and LSDA+ U approaches and found that the LSDA+ U gives the most reasonable result, highlighting the importance of short-ranged antiferromagnetic interactions due to superexchange.

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“…To this end we have performed first-principles calculations by using the local density approximation incorporating the on-site Coulomb interaction U and the spin-orbit coupling 21,22 (LDA + U + SO). Our calculations predict (see Supplementary Information) that the lowest energy stable magnetic structure is precisely the one observed experimentally and shown in Fig.…”

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confidence: 99%

Measuring the Dzyaloshinskii–Moriya interaction in a weak ferromagnet

et al. 2014

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Magnetism-the spontaneous alignment of atomic moments in a material-is driven by quantum mechanical exchange interactions that operate over interatomic distances. Some magnetic interactions cause 1,2 , or are caused by 3,4 , a twisting of arrangements of atoms. This can lead to the magnetoelectric e ect, predicted to play a prominent role in future technology, and to the phenomenon of weak ferromagnetism, governed by the so-called Dzyaloshinskii-Moriya interaction 5-8 . Here we determine the sign of the latter interaction in iron borate (FeBO 3 ) by using synchrotron radiation. We present a novel experimental technique based on the interference between two X-ray scattering processes, where one acts as a reference wave. Our experimental results are validated by state-ofthe-art ab initio calculations. Together, our experimental and theoretical approaches are expected to open up new possibilities for exploring, modelling and exploiting novel magnetic and magnetoelectric materials.There is considerable mystery behind the origins of complicated structures. Although the dominant short-range interactions that allow the building blocks to grow are well understood, the much more subtle forces that lead to a particular twisting at larger lengthscales, such as chiral biological molecules and liquid crystals 9 , and canted magnetic systems 3 , remain subjects of topical debate. In this Letter we seek to address this question for the case of magnetism. Our main findings are twofold: first, we demonstrate a novel and elegant experimental method for exploring magnetic materials with weak relativistic spin-orbit interactions, and second, we present a state-of-the-art quantum-mechanical many-body approach to the detailed description of such interactions in crystals. As a touchstone example we selected crystalline iron borate (FeBO 3 ), which is a strongly correlated electron system with a relatively simple crystal structure, nonetheless allowing a nontrivial canted and locally twisted magnetic ordering pattern. Taken together, these two strands demonstrate that modern condensed matter theory is capable of determining the elusive sign of the Dzyaloshinskii-Moriya interaction, and is thus able to elucidate the mechanism for coupling electric and magnetic degrees of freedom in magnetoelectric multiferroics, and to begin to predict the properties of this important class of materials.The interactions between atomic magnetic moments (or spins) are not direct, but mediated by the intervening matter. Coupling can be diminished through screening 10 , or enhanced, for example, by superexchange via oxygen atoms 11 . Moreover, the coupling is a property of the material and, according to Neumann's principle, must therefore possess all of its symmetries. The most general form of the bilinear coupling energy between two spins contains a scalar (isotropic) exchange term, exchange anisotropy (which we will neglect for the present discussion) and an antisymmetric term that reverses with permutation of the spin indices. The latter is the Dzyaloshi...

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Magnetic state and electronic structure of theδandαphases of metallic Pu and its compounds

Cited by 162 publications

References 135 publications

On the electronic configuration in Pu: spectroscopy and theory

On the electronic configuration in Pu: spectroscopy and theory

Microscopic picture of Co clustering in ZnO

Measuring the Dzyaloshinskii–Moriya interaction in a weak ferromagnet

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