Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Vincent Cocula, Frank Starrost, Stuart C. Watson, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

A study is performed on spin-dependent pseudopotentials in the solid-state environment. The spin-dependent pseudopotentials reproduce properties of bulk crystals and transition metal atoms within real space density-functional theory (DFT) formalisms. The applications to bulk Ni, Cr and Fe and comparison with other pseudopotential methods show that the method provide an enhancement of the pseudopotential transferability.

Original languageEnglish (US)
Pages (from-to)7659-7671
Number of pages13
JournalJournal of Chemical Physics
Volume119
Issue number15
DOIs
StatePublished - Oct 15 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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