2010/07/31 by M. Pezzoli, Maria Elisabetta Pezzoli, Kristjan Haule +1 · 27 citations
Materials Science · Mathematics · Physics and Astronomy · #Actinide #Advanced Condensed Matter Physics #Condensed matter physics #Density functional theory #Form factor (electronics) #Formalism (music) #Limit (mathematics) #Magnetic and transport properties of perovskites and related materials #Magnetic form factor #Mathematical analysis #Mathematics #Neutron #Nuclear physics #Physics #Quantum mechanics #Rare-earth and actinide compounds #Theoretical physics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.106.016403
published in Physical Review Letters 106(1), 016403 (American Physical Society) · 4 pages with additional 4 pages of supplementary material
openalex publication_date 2011/01/05 · arxiv created 2011/01/10 · arxiv updated 2015/05/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.