Relativistic one-electron approach to the effect of pressure on the magnetism of EuCo2P2

Diana Guenzburger*, D. E. Ellis, J. A. Gómez

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Nonrelativistic and four-component relativistic electronic structure calculations with the discrete variational method within density functional theory were performed for embedded clusters representing the layered compound EuCo2P2, with ThCr2Si2-type structure. A relativistic one-electron model based on Kramers degeneracy was devised to describe the observed changes in the magnetism of this compound induced by applied pressure, which include the collapse of the Eu moment and the formation of Co moments. The 151Eu Mössbauer isomer shift calculated with relativistic wave functions agrees well with experiment; however, the Eu2+-Eu3+ valence change previously proposed is not predicted.

Original languageEnglish (US)
Article number214418
Pages (from-to)2144181-2144189
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number21
StatePublished - Dec 1 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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