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|Title:||Magnetic Properties of Plutonium and Pu Compounds|
|Authors:||HAVELA L.; SHICK A. B.; GOUDER Thomas|
|Citation:||JOURNAL OF APPLIED PHYSICS vol. 105 p. 07E130|
|Publisher:||AMER INST PHYSICS|
|Type:||Articles in periodicals and books|
|Abstract:||Occurrence of magnetic order on the basis of plutonium can be captured by LDA+U calculations. Systematic investigation of diverse Pu compounds reveals that the 5f occupancy plays a key role. If the 5f states are populated by more than approximately 5.3 electrons, the Pu magnetism vanishes. For comparison with valence-band photoemission spectra, the Hubbard I method was used. It shows consistently higher 5f5 final-state multiplet originating from the 5f6 admixture in the ground state for those compounds which are nonmagnetic. The 5f occupancy can reach 5.6¿5.7 for Pu monochalcogenides.|
|JRC Directorate:||Nuclear Safety and Security|
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