Electronic band structure and spin-density maps of SmCo5

Yehia, Sherif; Aly, Samy H.; Aly, Abeer E.

doi:10.1016/j.commatsci.2007.05.004

Cited by 16 publications

(8 citation statements)

References 23 publications

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“…The relative positions of the flat bands to the other bands and the Fermi level are different among these figures and thus are controllable by varying the lattice parameters. Robustness presented here is consistent with the fact that other RCo 5 compounds 27,29 and also CePt 5 30 , which has the same CaCu 5 -type structure, were reported to have the same flat bands.…”

Section: First-principles Band Structures With Different Lattice Para...supporting

confidence: 89%

“…This flat band is observed in the whole k z = 0 plane and consists of Co-3d xz and 3d yz states 27 . Similar flat bands were found in other RCo 5 (R=rare earth) compounds such as LaCo 5 27 , SmCo 5 29 , and also CePt 5 30 , which has the same CaCu 5 -type structure. However, the mechanism to realize such ubiquitous flat bands has not been clarified yet.…”

Section: Introductionsupporting

confidence: 79%

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Robust flat bands in RCo5 (R=rare earth) compounds

Ochi,

Arita,

Matsumoto

et al. 2014

Preprint

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The mechanism to realize the peculiar flat bands generally existing in RCo5 (R = rare earth) compounds is clarified by analyzing the first-principles band structures and the tight-binding model. These flat bands are constructed from the localized eigenstates, the existence of which is guaranteed by the destructive interference of the intersite hopping among the Co-3d states at the Kagomé sites and those between the Kagomé and honeycomb sites. Their relative positions to other bands can be controlled by varying the lattice parameters keeping their dispersion almost flat, which suggests the possibility of flat-band engineering.

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Section: First-principles Band Structures With Different Lattice Para...supporting

confidence: 89%

Section: Introductionsupporting

confidence: 79%

Robust flat bands in RCo5 (R=rare earth) compounds

Ochi,

Arita,

Matsumoto

et al. 2014

Preprint

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“…Materials with this hexagonal structure were especially investigated for possible extremely high magnetocrystalline anisotropy. In spite of their relatively old discovery the RCo 5 type compounds are still attracting much interest nowadays from both the experimental and theoretical point of view in order to deeper understand their intrinsic physical properties such as the magnetoelastic properties [5,6]; the exchange interactions [7,8]; the electronic structure [9,10] or the magnetocrystalline anisotropy [11,12]. * Corresponding author.…”

Section: Introductionmentioning

confidence: 99%

High magnetic field study of the anisotropy and neutron diffraction investigation of the crystal and magnetic structure of YCo4.5Ge0.5

Colin

Isnard

Guillot

2010

Journal of Alloys and Compounds

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“…For such systems like our target those including transition metal and rare earth elements, it is generally known that the predictions are critically influenced by the choice of exchange-correlation (XC) potentials used in DFT [22][23][24][25] . For the present case, it has been found that DFT+U is essentially inevitable if we treat f -orbitals as the valence range [26][27][28][29][30] It has also been found that GGA (generalized gradient approximation) works well if the 4 f is treated as the core range described by pseudo potentials [31][32][33][34][35] . We therefore used the revised Perdew-Burke-Erzenhof (RPBE) 36 for the GGA-XC upon the confirmation that RPBE improves optimized lattice parameters getting closer to experiment ones than when PBE 37 used.…”

Section: B Computational Detailsmentioning

confidence: 92%

Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions

Utimula,

Hunkao,

Yano

et al. 2018

Preprint

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We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of substituents introduced in the main phase of magnetic alloys. The clustering is found to perform well to identify the concentrations of the substituents with successful rates (∼90%). The sufficient performance is attributed to the nature of DTW processing to filter out irrelevant informations such as the peak intensities (due to the incontrollability of diffraction conditions in polycrystalline samples) and the uniform shift of peak positions (due to the thermal expansions of lattices). The established framework is applicable not limited to the system treated in this work but widely to the systems to be tuned their properties by atomic substitutions within a phase. The framework has larger potential to predict wider properties from observed XRD patterns in a way that it can provide such properties evaluated from predicted microscopic local structure, such as magnetic moments, optical spectrum etc.).

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Electronic band structure and spin-density maps of SmCo5

Cited by 16 publications

References 23 publications

Robust flat bands in RCo5 (R=rare earth) compounds

Robust flat bands in RCo5 (R=rare earth) compounds

High magnetic field study of the anisotropy and neutron diffraction investigation of the crystal and magnetic structure of YCo4.5Ge0.5

Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions

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