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 language||English (US)|
|Number of pages||9|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Dec 1 2001|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics