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Phys Rev Lett. 2011 Jan 7;106(1):016403. Epub 2011 Jan 5.

Neutron magnetic form factor in strongly correlated materials.

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1
Serin Physics Laboratory, Rutgers University, Piscataway, New Jersey 08854, USA.

Abstract

We introduce a formalism to compute the neutron magnetic form factor FM(q) within a first-principles density functional theory and dynamical mean field theory. The approach treats spin and orbital interactions on the same footing and reduces to earlier methods in the fully localized or the fully itinerant limit. We test the method on various actinides of current interest NpCoGa5, PuSb and PuCoGa5, and we show that PuCoGa5 is in mixed valent state, which naturally explains the measured magnetic form factor.

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