Relativistic prediction of the ground state of atomic Lawrencium

Desclaux, J. P.; Fricke, B.

doi:10.1051/jphys:01980004109094300

Cited by 127 publications

(103 citation statements)

References 13 publications

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“…27 The Coulomb part of each atomic potential was generated using charge densities obtained from a nonlocal selfconsistent Dirac-Fock code. 28 The atomic orbitals were chosen to be neutral for the ground state potential, whereas different choices were used to build the final state potential and we have found during the present calculations that the screened and relaxed Z + 1 option 29 lead to the best results for the simulation of the experimental absorption spectra at the Mn K-edge. The calculated theoretical spectra have been further convoluted with a Lorentzian shape function to account for the core-hole lifetime 30 ͑⌫ = 1.2 eV͒ and the experimental resolution ͑⌫ =1 eV͒.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Induced ferromagnetism in Mn3N2 phase embedded in Mn/Si3N4 multilayers

Céspedes

Román

Huttel

et al. 2009

Journal of Applied Physics

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Room temperature ferromagnetism has been obtained for different sets of Mn/ Si 3 N 4 multilayers prepared by sputtering. In order to find the most suitable conditions to stabilize the ferromagnetic ordering in this system, the evolution of the magnetic properties has been studied for films in which the Si 3 N 4 layer thickness was maintained constant while that of the Mn layer was varied, ͓Mn͑t m ͒ / Si 3 N 4 ͑3.4 nm͔͒ n , and conversely, in ͓Mn͑0.7 nm͒ / Si 3 N 4 ͑t sn ͔͒ 43 samples, in which the Mn layer thickness was kept constant while varying the Si 3 N 4 layer thickness. Structural, compositional, electronic and magnetic characterizations have been performed by means of x-ray reflectometry, Rutherford backscattering spectrometry, x-ray photoemission spectroscopy, x-ray absorption, and superconducting quantum interference device for further knowledge of the magnetic-structural relationship in this system. Our results show that the peculiar magnetic behavior of these films is mainly related to the stabilization of a slightly distorted Mn 3 N 2 phase that is induced by the Si 3 N 4 at the interfaces. For samples with larger Mn layer thickness, metallic Mn and Mn 3 N 2 phases coexist, which leads to a reduction of the total magnetization per Mn atom due to the presence of metallic Mn. For small Mn layer thickness ͑t m Ͻ 0.86 nm͒, where noncontinuous Mn 3 N 2 layers are formed, the magnetization decreases noticeably due to the superparamagnetic size limit. It has been found that the best conditions for the stabilization of the ferromagnetism in this system occur when both, the manganese-rich and the silicon nitride layers, are continuous and with similar thickness, close to 3.5 nm.

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Section: Experimental and Computational Methodsmentioning

confidence: 99%

Induced ferromagnetism in Mn3N2 phase embedded in Mn/Si3N4 multilayers

Céspedes

Román

Huttel

et al. 2009

Journal of Applied Physics

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“…These elements are heavier analogs of ytterbium, lutetium and hafnium. No, Lr, and Rf were studied theoretically in [8][9][10][11][12][13][14][15][16][17] and experimentally in [1][2][3], but experimental spectra still have not been measured. Present relativistic calculation use the combination of the configuration interaction (CI) method with the linearized single-double coupled cluster method (CI+SD or CI+all-order) [18].…”

Section: Introductionmentioning

confidence: 99%

“…We treat nobelium, lawrencium and rutherfordium as two-, three-, and four-valence electrons systems respectively. Previous calculations for No [8][9][10] and Rf [16,17] considered these atoms as two-valence electron systems, while calculations for Lr [11][12][13][14][15] treated the atom as a monovalent system. Such treatments omit important correlation effects for Lr and Rf.…”

Section: Introductionmentioning

confidence: 99%

Atomic properties of superheavy elements No, Lr, and Rf

Dzuba

Safronova

2014

Phys. Rev. A

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The combination of the configuration interaction method and all-order single-double coupledcluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements nobelium, lawrencium and rutherfordium. Breit and quantum electrodynamic corrections are also included. The results for the superheavy elements are compared with earlier calculations where available. Similar calculations for lighter analogs, ytterbium, lutetium, and hafnium are used to study the accuracy of the calculations. The estimated uncertainties of the final results are discussed.

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“…Early relativistic calculations [1][2][3][4][5][6] [7] determined that the ground state of Rf should be a J = 2 level consisting mainly (80%) of the 6 d 1 s 2 7 ρ configuration with a level only 0.5 eV higher consisting mainly (95%) of the 6 d 2 4 . The formation of chemical bonds in Rf involves the participation of the empty ρ and d orbitals which, as discussed above, are close in energy.…”

Section: Introductionmentioning

confidence: 99%

On-line Gas Chromatographie Studies of Chlorides of Rutherfordium and Homologs Zr and Hf

Kadkhodayan¹,

Türler

Gregorich

et al. 1996

Radiochimica Acta

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Gas-phase isothermal chromatography is a method by which volatile compounds of different chemical elements can be separated. The technique, coupled with theoretical modeling of the processes occurring in the chromatography column, provides information about thermodynamic properties (e.g., adsorption enthalpies) for compounds of elements, such as the transactinides, which can only be produced on an atom-at-a-time basis. In addition, the chemical selectivity of the isothermal chromatography technique provides the decontamination from interfering activities necessary for determination of the nuclear decay properties of the isotopes of these elements.The 261 Rf of 78:¿'-s has been measured. Measurements were performed on chloride species of Rf and its group 4 homologs, Zr and Hf and on Zrbromides using the Heavy Element Volatility Instrument (HEVI). Adsorption enthalpies were calculated for all species using a Monte Carlo code simulation based on a microscopic model for gas thermochromatography in open columns with laminar flow of the carrier gas and the following adsorption enthalpies for the group 4 chlorides were obtained for quartz surfaces: Zr(-74±5 kJ/mol), Hf (-96±5 kJ/mol) and Rf (-'77±6 kJ/mol). These results indicate that Rf deviates from the trend expected based on extrapolation of the Zr and Hf values. Further calculations are needed to assess whether this is due to relativistic effects in the transactinide region.

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Relativistic prediction of the ground state of atomic Lawrencium

Cited by 127 publications

References 13 publications

Induced ferromagnetism in Mn3N2 phase embedded in Mn/Si3N4 multilayers

Induced ferromagnetism in Mn3N2 phase embedded in Mn/Si3N4 multilayers

Atomic properties of superheavy elements No, Lr, and Rf

On-line Gas Chromatographie Studies of Chlorides of Rutherfordium and Homologs Zr and Hf

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