Vacancy formation in -plutonium: A density-functional study in the generalized gradient approximationG. Robert1, A. Pasturel2 and B. Siberchicot1
1 CEA-DIF Département de Physique Théorique et Appliquée BP 12, F-91680 Bruyères-le-Châtel, France
2 Laboratoire de Physique et Modélisation des Milieux Condensés, CNRS 25 avenue des Martyrs, BP 106, F-39042 Grenoble, France
received 7 April 2005; accepted in final form 1 June 2005
published online 6 July 2005
The defect population is important for understanding the microstructure of -plutonium. Using spin-polarized density-functional theory, we calculate the formation energies of monovacancies as well as divacancies. We show that the unrelaxed values are quite independent of the magnetic configuration while atomic relaxations lead to smaller values, relaxation effects being larger for the disordered magnetic structure.
61.72.Ji - Point defects (vacancies, interstitials, color centers, etc.) and defect clusters.
71.15.Nc - Total energy and cohesive energy calculations.
71.55.Ak - Metals, semimetals, and alloys.
© EDP Sciences 2005