First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes

Jean Baptiste Morée, Bernard Amadon

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We present ab initio calculations of electronic structure and Coulomb interaction parameters for lanthanides, from Ce to Lu. We use a self-consistent scheme based on the density functional theory (DFT)+U and constrained random-phase approximation (cRPA) methods, as implemented in the abinit code. We study more particularly the self-consistent values for the interaction parameters. We show that a realistic self-consistent calculation of the electronic structure and interaction parameters is not always possible. We discuss the possible improvements.

Original languageEnglish
Article number205101
JournalPhysical Review B
Volume98
Issue number20
DOIs
Publication statusPublished - 2018 Nov 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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