Break-down of Hund’s third rule for induced magnetism in U metal

Hjelm, Anders; Eriksson, Olle; Johansson, Börje

doi:10.1103/physrevlett.71.1459

Cited by 36 publications

(17 citation statements)

References 18 publications

(46 reference statements)

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“…The field-induced magnetic form factor of pure α-U metal shows a monotonic decrease as a function of the scattering wave vector, which is rather normal behavior (Maglic et al, 1978). However, spin polarized electronic structure calculations show that the spin and orbital moments of U metal are aligned parallel when exposed to an external magnetic field (Hjelm et al, 1993). This is in contradiction to Hund's third rule, which specifies that the spin-orbit interaction of the 5f states will cause the spin and orbital moments to be antiparallel in U (see Fig.…”

Section: Why Does U Metal Exhibit Ls Coupling?mentioning

confidence: 93%

“…18(a) and (b)). This means that the magnetic field applied by Hjelm et al (1993) in their spin polarized electronic structure calculations on α-U was enough to destroy the Hund's rule ground state with antiparallel spin and orbital moments. The spin-orbit interaction becomes large enough to mix higher L and S states into the ground state, yielding intermediate coupling.…”

Section: Why Does U Metal Exhibit Ls Coupling?mentioning

confidence: 99%

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Nature of the5fstates in actinide metals

2009

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Actinide elements produce a plethora of interesting physical behaviors due to the 5f states. This review compiles and analyzes progress in understanding of the electronic and magnetic structure of the 5f states in actinide metals. Particular interest is given to electron energy-loss spectroscopy and many-electron atomic spectral calculations, since there is now an appreciable library of core d → valence f transitions for Th, U, Np, Pu, Am, and Cm. These results are interwoven and discussed against published experimental data, such as x-ray photoemission and absorption spectroscopy, transport measurements, and electron, x-ray, and neutron diffraction, as well as theoretical results, such as density-functional theory and dynamical mean-field theory.

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Section: Why Does U Metal Exhibit Ls Coupling?mentioning

confidence: 93%

Section: Why Does U Metal Exhibit Ls Coupling?mentioning

confidence: 99%

Nature of the5fstates in actinide metals

2009

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“…The present authors have participated 11,12,[14][15][16][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] in this theoretical advancement using a first-principles relativistic, full-potential technique implemented using the linear muffin-tin orbitals method. A large percentage of these results have been on elemental actinides.…”

Section: Introductionmentioning

confidence: 99%

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes

et al. 2000

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In a recent paper by Jones et al.1 , it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMTO method implemented by J.M. Wills 2 , are in error. We demonstrate in this paper that the conclusions of Jones et. al.1 are unfounded. Calculations using the FP-LMTO method are compared with calculations performed with the FP-LAPW method and, in contradiction to statements by Jones et. al., they agree very well. The limitation of the present implementation of the spin-orbit coupling is discussed, where especially the 6p states pose a difficulty. The observed discrepancy (0-10%) between the FP-LMTO calculations and the recent FP-LAPW calculation of Jones et al. is shown to be due to the choice of muffin-tin radius in the calculations. We argue that the choice of a constant muffin-tin radius, common for all calculated volumes, is less satisfactory compared to the choice of a muffin-tin radius that scales with the volume, especially when a large volume interval and open packed structures are considered. The conclusion of Jones et al. that α-Pu has partially delocalized 5f electrons is argued to be erroneous.

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“…However, certain impurities like molybdenum can stabilize the γ-phase at room temperature or below [4]. The unfilled narrow 5f bands and the complexities in bonding in U might arise from the fact that it has valence shell which breaks Hund's third rule [5]. U also was one of the first examples of metal that undergoes superconducting transition under pressure without crystallographic transition [6].…”

mentioning

confidence: 99%

Density functional study of O₂ adsorption on (100) surface of γ‐uranium

Huda

Ray

2004

Int J of Quantum Chemistry

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We have studied the chemisorption processes of O 2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O 2 are significantly favored compared to molecular adsorptions. We found interstitial adsorption of molecular oxygen to be less probable, as no bound states were found in this case. Upon oxygen adsorption, O 2p orbitals is found to hybridize with U 5f bands, and part of the U 5f electrons become more localized. Also there is a significant charge transfer from the first layer of the uranium surface to the oxygen atoms, which made the bonding partly ionic. For the most favored site the dissociative chemisorption energy is approximately 9.5 eV, which indicates a strong reaction of uranium surface with oxygen. Spin polarization does not have a considerable effect on the chemisorption process. For most of the sites and approaches, chemisorption configurations are almost same at both spin-polarized and non-spin-polarized cases. For the most favored chemisorption sites of oxygen on uranium, paramagnetic adsorption is slightly stronger, by 0.304 eV, than the magnetic adsorption.

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Break-down of Hund’s third rule for induced magnetism in U metal

Cited by 36 publications

References 18 publications

Nature of the5fstates in actinide metals

Nature of the5fstates in actinide metals

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes

Density functional study of O₂ adsorption on (100) surface of γ‐uranium

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Break-down of Hund’s third rule for induced magnetism in U metal

Cited by 36 publications

References 18 publications

Nature of the5fstates in actinide metals

Nature of the5fstates in actinide metals

Spin-orbit coupling in the actinide elements: A critical evaluation of theoretical equilibrium volumes

Density functional study of O2 adsorption on (100) surface of γ‐uranium

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Density functional study of O₂ adsorption on (100) surface of γ‐uranium