The crystal structure of some plutonium borides

McDonald, Bradley J.; Stuart, W.I.

doi:10.1107/s0365110x60001059

Cited by 37 publications

(10 citation statements)

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“…diffraction 12,13 presented in Fig. 1 with a = 7.109Å and c =4.009Å is in good agreement with previous work on polycrystalline samples [14][15][16] . A crystallographically unique Pu atom (shown as blue circles in Fig.…”

supporting

confidence: 91%

Experimental and theoretical study of topology and electronic correlations in PuB4

et al. 2018

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We synthesize single crystals of PuB4 using an Al-flux technique. Single crystal diffraction data provide structural parameters for first principles density functional theory (DFT) calculations. By computing the density of states, the Z2 topological invariant using the Wilson loop method, and the surface electronic structure from slab calculations, we find that PuB4 is a non-magnetic strong topological insulator with a band gap of 254 meV. Our magnetic susceptibility, heat capacity and resistivity measurements are consistent with this analysis, albeit with a smaller gap of 35 meV. DFT plus dynamical mean-field theory calculations show that electronic correlations reduce the size of the band gap, and provide better agreement with the value determined by resistivity. These results demonstrate that PuB4 is a promising actinide material to investigate the interplay of electronic correlations and non-trivial topology.

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confidence: 91%

Experimental and theoretical study of topology and electronic correlations in PuB4

et al. 2018

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“…In the DFT calculation, the experimental crystal structures for PuBx (x=1, 2, 6, 12) were used throughout the calculations [14,13]. Since the inverse temperature β = 100 (T ∼ 116.0 K), it was reasonable to retain only the paramagnetic solutions.…”

Section: Methodsmentioning

confidence: 99%

“…The high melting point (∼2300 K [14]) and refractory [17] enable their potential use as nuclear fuels. Generally, plutonium borides stablize in PuB, PuB 2 , PuB 4 , PuB 6 , PuB 12 and PuB 100 according to various boroncontainings [13,14]. It is worth noting that PuB 4 crystalizes in the tetragonal ThB 4 -type crystal structure with space group P 4/mbm (No.…”

Section: Introductionmentioning

confidence: 99%

“…It is worth noting that PuB 4 crystalizes in the tetragonal ThB 4 -type crystal structure with space group P 4/mbm (No. 127) [13,11,17] and PuB 100 has a large Appreciable experimental progresses in plutonium borides have been achieved on the crystal structure, magnetism, transport, thermodynamics and reactivity [17,18,19,20,21]. Available Pu-B phase diagram on temperature and boron composition parameter plane clarifies the stable condition and locates the melting points of plutonium borides [17], even though some early results still dispute the existence of PuB [18] owing to the various preparation methods.…”

Section: Introductionmentioning

confidence: 99%

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Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides

Lu,

Huang

2022

Preprint

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To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuB x , x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of density functional theory and single-site dynamical mean-field method. We not only reproduce the correlated topological insulator of PuB 6 , but also predict the metallicity in PuB x (x=1, 2, 12). It is found that the momentum-resolved spectral functions, density of states, hybridization functions all indicate partially itinerant 5f states in PuB x (x=1, 2, 6, 12). Especially, quasiparticle multiplets induced noteworthy valence state fluctuations implying the mixed-valence behavior of plutonium borides. Moreover, the itinerant degree of freedom for 5f electrons in PuB x (x=1, 2, 12) is tuned by hybridization strength between 5f states and conduction bands, which is affected by atomic distance between Pu and B atoms. Lastly, 5f electronic correlations encoded in the electron self-energy functions demonstrate moderate 5f electronic correlations in PuB 6 and orbital selective 5f electronic correlations in PuB x (x=1, 2, 12). Consequently, the understanding of electronic structure and related crystal structure stability shall shed light on exploring novel 5f electrons states and ongoing experiment research.

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“…PuB 4 forms in the tetragonal ThB 4 -type crystal structure with space group P4/mbm (# 127) as shown in Fig. 1(a) and was first reported nearly 60 years ago [21][22][23]. Magnetic measurements of PuB 4 indicated that the Pu magnetic moment is very small, on the order of 7.2 × 10 −4 emu/mol and shows little temperature dependence [24].…”

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confidence: 93%

Pu239 nuclear magnetic resonance in the candidate topological insulator PuB4

et al. 2019

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We present a detailed nuclear magnetic resonance (NMR) study of 239 Pu in bulk and powdered single-crystal plutonium tetraboride (PuB4), which has recently been investigated as a potential correlated topological insulator. This study constitutes the second-ever observation of the 239 Pu NMR signal, and provides unique on-site sensitivity to the rich f -electron physics and insight into the bulk gap-like behavior in PuB4. The 239 Pu NMR spectra are consistent with axial symmetry of the shift tensor showing for the first time that 239 Pu NMR can be observed in an anisotropic environment and up to room temperature. The temperature dependence of the 239 Pu shift, combined with a relatively long spin-lattice relaxation time (T1), indicate that PuB4 adopts a non-magnetic state with gap-like behavior consistent with our density functional theory (DFT) calculations. The temperature dependencies of the NMR Knight shift and T −1 1 -microscopic quantities sensitive only to bulk states-imply bulk gap-like behavior confirming that PuB4 is a good candidate topological insulator. The large contrast between the 239 Pu orbital shifts in the ionic insulator PuO2 (∼ +24.7 %) and PuB4 (∼ −0.5 %) provides a new tool to investigate the nature of chemical bonding in plutonium materials.arXiv:1812.09202v1 [cond-mat.str-el]

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The crystal structure of some plutonium borides

Cited by 37 publications

References 1 publication

Experimental and theoretical study of topology and electronic correlations in PuB4

Experimental and theoretical study of topology and electronic correlations in PuB4

Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides

Pu239 nuclear magnetic resonance in the candidate topological insulator PuB4

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