Magnetic state and electronic structure of plutonium from "first principles" calculations

V. I. Anisimov, A. O. Shorikov, J. Kuneš

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

The goal to describe plutonium phases from "first principles" calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U, Np) standard density functional theory (DFT) description with itinerant 5f-electrons works well for late actinides (Am, Cm) DFT calculations with completely localized (pseudocore) 5f-electrons give satisfactory results. However, plutonium presents a border case of partial localization and both limits (itinerant and completely localized) are not valid. We present a review of the methods used to solve this problem and discuss what could be the reasons for their successes and failures.

Original languageEnglish
Pages (from-to)42-49
Number of pages8
JournalJournal of Alloys and Compounds
Volume444-445
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - Nov 2007
Externally publishedYes

Keywords

  • Electron-electron interactions
  • Electronic band structure
  • Metals

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