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Ke, Liqin; Johnson, Duane D.

doi:10.1103/physrevb.94.024423

Cited by 44 publications

(16 citation statements)

References 62 publications

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“…Earlier calculations for CeFe 11 Ti gave a rather large spread of MAE (from 1.19 to 1.98 MJ m −3 ) accompanied by a similarly large spread of magnetic moments (from 19.19 to 24.04 µ B f.u. −1 ) [17][18][19]. To confirm the conjecture that the obtained differences have their origin ).…”

Section: A Magnetic Properties Of Cefe 12mentioning

confidence: 69%

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Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds

Snarski-Adamski,

Werwiński

2021

Preprint

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In this work, compositions of CeFe 11 X and CeFe 10 X 2 with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe 11 Ti compound, this particular case became the starting point of our considerations, and we gave it special attention. First, we determined the optimal symmetry of the simplest CeFe 11 Ti structure model. Next, we observed that the calculated magnetocrystalline anisotropy energy (MAE) correlates with the magnetic moment, which in turn strongly depends on the choice of the exchange-correlation potential. MAE, magnetic moments, and magnetic hardness were determined for all compositions considered. Moreover, the calculated dependence of MAE on the spin magnetic moment allowed predicting the upper limits of the MAE. The compositions showing very high magnetic hardness include CeFe 11

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Section: A Magnetic Properties Of Cefe 12mentioning

confidence: 69%

“…−1 [14,16,17]. Whereas, [17][18][19]. For CeFe 11 Ti, the formation of a hard magnetic phase was also determined theoretically in the range from 700 K to 1100 K [13].…”

Section: Introductionmentioning

confidence: 94%

Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds

Snarski-Adamski,

Werwiński

2021

Preprint

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“…These two inter-Mnplane distances are accidentally the same in TbMn 6 Sn 6 . The crystal structure can also be described as a filled derivative of the CoSn B35-type structure and closely related to the CaCu 5 -type [30] and ThMn 12 -type [31] structures [15]. RMn 6 Sn 6 with light R elements have a different crystal structure.…”

Section: Theory and Methodsmentioning

confidence: 99%

Interplay between magnetism and band topology in Kagome magnets $R$Mn$_6$Sn$_6$

Lee¹,

Skomski²,

Wang³

et al. 2022

Preprint

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Kagome-lattice magnets RMn6Sn6 recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Using ab initio methods, we systematically investigate the electronic structures and intrinsic magnetic properties in RMn6Sn6 with R = Gd, Tb, Dy, Ho, and Er. We reveal a non-monotonic dependence of the magnetocrystalline anisotropy energy on the spin quantization for all RMn6Sn6, except for R = Gd. Moreover, the Mn sublattice exhibits easy-plane anisotropy of similar amplitude in all RMn6Sn6 compounds. Our results show that TbMn6Sn6 has an easy-axis anisotropy, while DyMn6Sn6 and HoMn6Sn6 have easy-cone anisotropy, and GdMn6Sn6 and ErMn6Sn6 have easy-plane anisotropy. These numerical findings all agree well with the experiment and are fully consistent with the Mn coordination of the R atoms. The observed band structures of various RMn6Sn6 compounds share great similarities near the Fermi level as they mainly consist of non-4f bands. Multiple Dirac crossings occur at the Brillouin zone corners, opened by spin-orbit coupling (SOC). Most of these crossings are strongly kz-dependent. The most prominent 2D-like Dirac crossing that can be effectively gapped by SOC lies ∼ 0.7 eV above the Fermi level, much higher than in previously reported band structures calculated in density functional theory [Ref. 1]. The inclusion of electron correlations within Mn-3d electrons, however, can significantly lower this SOC-gapped crossing closer to the Fermi level, making it more relevant for the observation of topological phenomena. Finally, we predict an enhancement of the Mn magnetic moment on the RMn6Sn6 surface, which may impact the topological band structures of surfaces or thin films, and is yet to be confirmed experimentally.

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“…However, if applied to the experimental unit cell (or the structure relaxed in GGA), LDA produces the total magnetic moment in good agreement with the experimental one. It has been reported before [55] that using PBE functional produces better results for structure relaxation of many materials containing 3d elements, while LDA sometimes gives a better result for the magnetic state [56]. Ce 2 Fe 17 is another case where the ground state needs to be treated with the LDA.…”

Section: Regionmentioning

confidence: 98%

Ab-initio study of the electronic structure and magnetic properties of Ce$_2$Fe$_{17}$

Vishina,

Eriksson,

Vekilova

et al. 2022

Preprint

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The Ce 2 Fe 17 intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce 2 Fe 17 by 20-40 % and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce 2 Fe 17 can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce 2 Fe 17 with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.

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Intrinsic magnetic properties inR(Fe1−xCox)11TiZ(R=

Cited by 44 publications

References 62 publications

Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds

Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds

Interplay between magnetism and band topology in Kagome magnets $R$Mn$_6$Sn$_6$

Ab-initio study of the electronic structure and magnetic properties of Ce$_2$Fe$_{17}$

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